Gaussian 16 GINC-CIBELES08 ALCAMI Optimization CONF1 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 64 64 498 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H17NO)] C1[X(C16H17NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 222.1772999999999 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0503,1.9568,1.2908;1.5816,2.234,-.2448;.0216,.3482,-.4848;-1.4439,.0824,-.2298;.8788,-.8586,-.1521;.5005,1.5928,.2729;-2.3623,.2782,-1.2532;1.5114,-1.0052,1.0777;-1.9036,-.3676,1.0037;1.0159,-1.8718,-1.0977;-3.715,.0372,-1.0558;2.2639,-2.1388,1.3525;-3.252,-.608,1.2046;1.7677,-3.0027,-.8256;2.0498,3.4563,.3676;2.2857,1.825,-1.4376;-4.1637,-.4046,.1772;2.3968,-3.1396,.4035;.1225,.5308,-1.5588;-2.0199,.6264,-2.2212;1.4163,-.2374,1.8353;-1.2067,-.539,1.8121;.518,-1.7758,-2.0557;-4.4142,.1954,-1.8665;2.7494,-2.2363,2.3148;-3.5948,-.9545,2.1707;1.8621,-3.7787,-1.574;3.0783,3.3432,.7188;2.0249,4.2803,-.3496;1.4205,3.7136,1.2127;1.8659,2.268,-2.3461;3.323,2.1501,-1.3622;2.309,.7438,-1.5505;-5.2169,-.5934,.3387;2.9864,-4.0208,.619; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479781/Gau-107359.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479781/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 6 6 15 16 4 5 6 19 7 9 8 10 11 20 12 21 13 22 14 23 17 24 18 25 17 26 18 27 28 29 30 31 32 33 34 35 1.2133 1.3594 1.4451 1.4442 1.5111 1.5171 1.5338 1.0941 1.3889 1.3912 1.3907 1.3926 1.3881 1.0842 1.3881 1.0829 1.3843 1.0811 1.3851 1.0839 1.3845 1.0822 1.3856 1.0821 1.3886 1.0821 1.3875 1.0822 1.0926 1.0927 1.0846 1.0944 1.0897 1.0874 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 15 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 17 8 8 18 9 9 17 10 10 18 2 2 2 28 28 29 2 2 2 31 31 32 11 11 13 12 12 14 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 16 16 5 6 19 6 19 19 7 9 9 8 10 10 2 3 3 11 20 20 12 21 21 13 22 22 14 23 23 17 24 24 18 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 119.6882 124.6556 115.5683 111.7795 111.2322 106.5201 111.1486 107.2165 108.7053 119.4826 121.8012 118.7133 122.3259 119.0405 118.6182 122.6193 121.0745 116.2914 121.0044 119.6236 119.3719 120.5139 120.2655 119.2193 120.4469 120.0853 119.4663 120.9399 119.3693 119.688 119.8598 119.8493 120.291 120.4124 119.523 120.0646 120.4455 119.5888 119.9655 120.0421 119.804 120.1539 110.7089 110.6251 110.0461 108.0911 108.6843 108.6197 112.5789 108.8134 112.1989 107.5625 108.9365 106.466 119.5289 120.2684 120.2023 119.4734 120.2707 120.2559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 6 6 19 19 4 4 6 6 19 19 4 4 5 5 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 1 3 1 3 28 29 30 28 29 30 31 32 33 31 32 33 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 -4.7844 176.6048 178.7822 0.1714 119.6688 -120.5295 -0.4974 -63.5832 56.2186 176.2506 88.7695 -152.093 -34.5483 -87.7959 31.3416 148.8864 -125.0873 54.2981 110.0194 -70.5952 -8.2816 171.1038 -95.4849 83.0664 29.4549 -151.9938 148.1312 -33.3175 26.2497 -155.1164 -98.9971 79.6369 143.2257 -38.1404 179.6675 -0.4588 0.263 -179.8632 -179.6995 -0.1346 -0.3095 179.2553 178.6165 -0.9645 0.0594 -179.5217 -178.7438 0.6415 -0.1384 179.2469 0.0313 -179.9588 -179.8428 0.1671 0.1028 179.9991 179.6882 -0.4155 0.0637 -179.7842 -179.5039 0.6483 0.0554 -179.9855 -179.3279 0.6311 -0.2807 179.9319 179.7093 -0.0781 -0.1865 179.8165 179.9178 -0.0792 0.2345 -179.978 -179.9182 -0.1307 0.1078 -179.8952 -179.8511 0.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 516 A 498 A 784 516 1275.5362302726 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 1.03D-06 NBF= 498 NBsUse= 496 1.00D-06 EigRej= 8.51D-07 NBFU= 496 Berny optimization. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00154 0.00287 0.00559 0.00911 0.01204 0.01532 0.01609 0.02158 0.02207 0.02216 0.02237 0.02239 0.02249 0.02251 0.02254 0.02260 0.02261 0.02267 0.02268 0.02270 0.02274 0.02275 0.02278 0.02362 0.04267 0.06085 0.06513 0.06646 0.07315 0.07588 0.07710 0.07759 0.13439 0.15590 0.15925 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16015 0.16051 0.16127 0.16323 0.17378 0.18862 0.21963 0.22001 0.22004 0.22063 0.23312 0.23504 0.24184 0.24918 0.25161 0.26205 0.27462 0.30335 0.30804 0.33091 0.34348 0.34385 0.34474 0.34688 0.34856 0.35134 0.35484 0.35517 0.35657 0.35712 0.35731 0.35738 0.35739 0.35742 0.35757 0.35820 0.36121 0.38500 0.38999 0.43128 0.43193 0.43217 0.44332 0.46301 0.47390 0.47542 0.47696 0.47852 0.48083 0.48282 0.49332 0.51687 0.67209 0.97135 -2.01927049e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.31186 2.58718 2.75792 2.75875 2.87533 2.88712 2.91897 2.06359 2.63907 2.64175 2.64206 2.64389 2.63646 2.05204 2.63542 2.04861 2.62929 2.04428 2.63149 2.05129 2.63104 2.04926 2.63302 2.04923 2.63745 2.04922 2.63566 2.04921 2.07002 2.06902 2.05402 2.07258 2.06243 2.05857 2.04901 2.04867 2.08178 2.17358 2.02764 1.95959 1.94760 1.85856 1.92646 1.87321 1.89452 2.08613 2.12359 2.07344 2.12831 2.08196 2.07264 2.13676 2.11330 2.03269 2.10979 2.08766 2.08573 2.10286 2.08902 2.09130 2.10264 2.08622 2.09428 2.10887 2.08365 2.09062 2.09274 2.09174 2.09871 2.10057 2.08731 2.09531 2.10102 2.08813 2.09404 2.09530 2.09110 2.09678 1.92958 1.92075 1.90366 1.89626 1.90439 1.90902 1.95533 1.89252 1.94788 1.88513 1.90855 1.87138 2.08674 2.09834 2.09810 2.08612 2.09893 2.09813 -0.07690 3.09631 3.08555 -0.02441 2.01531 -2.17302 -0.07871 -1.14544 0.94942 3.04373 1.50093 -2.70343 -0.64597 -1.62038 0.45845 2.51590 -2.17760 0.95770 1.93219 -1.21569 -0.13231 3.00299 -1.63571 1.48071 0.54932 -2.61744 2.61095 -0.55582 0.52414 -2.64862 -1.66769 1.44273 2.56699 -0.60578 3.13572 -0.00756 0.00023 3.14014 -3.13727 0.01423 -0.00192 -3.13360 3.11431 -0.02485 -0.00224 -3.14140 -3.11668 0.01492 0.00055 3.13215 0.00053 -3.14030 -3.13938 0.00298 0.00245 -3.14042 -3.14159 -0.00127 0.00285 -3.13703 3.13449 -0.00538 0.00097 3.14151 -3.13060 0.00995 0.00037 -3.14087 3.14120 -0.00004 -0.00091 3.13985 -3.14122 -0.00046 -0.00205 3.13919 3.13782 -0.00413 -0.00079 -3.14155 -3.14133 0.00110 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 2.31186 2.58716 2.75790 2.75875 2.87533 2.88711 2.91898 2.06359 2.63908 2.64174 2.64207 2.64388 2.63646 2.05204 2.63542 2.04861 2.62930 2.04428 2.63150 2.05129 2.63104 2.04926 2.63303 2.04923 2.63745 2.04922 2.63565 2.04921 2.07002 2.06903 2.05402 2.07258 2.06243 2.05858 2.04901 2.04867 2.08179 2.17355 2.02767 1.95964 1.94756 1.85855 1.92642 1.87321 1.89456 2.08612 2.12362 2.07343 2.12830 2.08198 2.07264 2.13678 2.11326 2.03270 2.10980 2.08766 2.08573 2.10287 2.08901 2.09131 2.10264 2.08624 2.09426 2.10887 2.08366 2.09061 2.09274 2.09173 2.09871 2.10057 2.08731 2.09531 2.10102 2.08813 2.09404 2.09530 2.09109 2.09679 1.92958 1.92078 1.90366 1.89626 1.90439 1.90901 1.95535 1.89252 1.94789 1.88512 1.90854 1.87138 2.08673 2.09835 2.09810 2.08612 2.09893 2.09814 -0.07691 3.09638 3.08562 -0.02427 2.01558 -2.17274 -0.07844 -1.14523 0.94963 3.04393 1.50055 -2.70381 -0.64634 -1.62069 0.45814 2.51560 -2.17797 0.95741 1.93187 -1.21594 -0.13265 3.00273 -1.63550 1.48093 0.54949 -2.61726 2.61113 -0.55562 0.52436 -2.64847 -1.66748 1.44287 2.56720 -0.60563 3.13579 -0.00749 0.00023 3.14014 -3.13734 0.01415 -0.00191 -3.13362 3.11432 -0.02486 -0.00225 -3.14143 -3.11669 0.01492 0.00055 3.13216 0.00053 -3.14029 -3.13938 0.00298 0.00244 -3.14043 -3.14156 -0.00125 0.00284 -3.13703 3.13450 -0.00537 0.00096 3.14151 -3.13060 0.00994 0.00037 -3.14087 3.14119 -0.00005 -0.00090 3.13986 -3.14121 -0.00045 -0.00205 3.13919 3.13782 -0.00413 -0.00079 -3.14155 -3.14134 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001492 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.667998e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 6 6 15 16 4 5 6 19 7 9 8 10 11 20 12 21 13 22 14 23 17 24 18 25 17 26 18 27 28 29 30 31 32 33 34 35 1.2234 1.3691 1.4594 1.4599 1.5216 1.5278 1.5447 1.092 1.3965 1.398 1.3981 1.3991 1.3952 1.0859 1.3946 1.0841 1.3914 1.0818 1.3925 1.0855 1.3923 1.0844 1.3933 1.0844 1.3957 1.0844 1.3947 1.0844 1.0954 1.0949 1.0869 1.0968 1.0914 1.0894 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 15 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 17 8 8 18 9 9 17 10 10 18 2 2 2 28 28 29 2 2 2 31 31 32 11 11 13 12 12 14 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 16 16 5 6 19 6 19 19 7 9 9 8 10 10 2 3 3 11 20 20 12 21 21 13 22 22 14 23 23 17 24 24 18 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 119.2774 124.5372 116.1754 112.276 111.5895 106.4874 110.3778 107.3271 108.548 119.5266 121.6729 118.7995 121.9433 119.2876 118.7537 122.4273 121.0829 116.4645 120.8822 119.6141 119.5037 120.4852 119.6919 119.8228 120.4723 119.5318 119.9935 120.8292 119.3846 119.7838 119.9052 119.8477 120.2471 120.3536 119.5939 120.0524 120.3794 119.6412 119.9794 120.052 119.8112 120.1368 110.5567 110.051 109.0719 108.6479 109.1137 109.379 112.0322 108.4332 111.6055 108.0099 109.3521 107.2223 119.5613 120.2262 120.2125 119.5261 120.2598 120.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 6 6 19 19 4 4 6 6 19 19 4 4 5 5 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 1 3 1 3 28 29 30 28 29 30 31 32 33 31 32 33 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 -4.4063 177.4058 176.7892 -1.3988 115.4686 -124.5049 -4.5099 -65.6287 54.3978 174.3928 85.997 -154.8949 -37.0113 -92.8411 26.267 144.1506 -124.7674 54.8724 110.7062 -69.654 -7.5809 172.0589 -93.7196 84.8382 31.474 -149.9683 149.5962 -31.846 30.0311 -151.7548 -95.5515 82.6625 147.0775 -34.7084 179.6634 -0.4331 0.0133 179.9168 -179.7521 0.8154 -0.1098 -179.5422 178.4366 -1.4238 -0.1286 -179.989 -178.5727 0.8548 0.0314 179.4589 0.0306 -179.9258 -179.873 0.1706 0.1402 -179.9329 -179.9996 -0.0727 0.1632 -179.7384 179.593 -0.3085 0.0553 179.9953 -179.3699 0.5701 0.0212 -179.9585 179.9774 -0.0023 -0.0519 179.9004 -179.9785 -0.0262 -0.1176 179.8621 179.7836 -0.2367 -0.0451 -179.9974 -179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0346075016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0503,1.9568,1.2908;1.5816,2.234,-.2448;.0216,.3482,-.4848;-1.4439,.0824,-.2298;.8788,-.8586,-.1521;.5005,1.5928,.2729;-2.3623,.2782,-1.2532;1.5114,-1.0052,1.0777;-1.9036,-.3676,1.0037;1.0159,-1.8718,-1.0977;-3.715,.0372,-1.0558;2.2639,-2.1388,1.3525;-3.252,-.608,1.2046;1.7677,-3.0027,-.8256;2.0498,3.4563,.3676;2.2857,1.825,-1.4376;-4.1637,-.4046,.1772;2.3968,-3.1396,.4035;.1224,.5308,-1.5588;-2.0199,.6264,-2.2212;1.4163,-.2374,1.8353;-1.2067,-.539,1.8121;.5179,-1.7758,-2.0557;-4.4142,.1954,-1.8665;2.7493,-2.2363,2.3148;-3.5948,-.9545,2.1707;1.8622,-3.7787,-1.574;3.0783,3.3432,.7188;2.0249,4.2803,-.3496;1.4205,3.7136,1.2127;1.8659,2.268,-2.3461;3.323,2.1501,-1.3622;2.309,.7438,-1.5505;-5.2169,-.5934,.3387;2.9864,-4.0208,.619; 0.000000 2.257873 0.000000 2.397007 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1.084398 6.564547 7.415026 7.482066 2.153222 6.679480 5.492904 4.946692 5.047536 2.468466 6.058427 4.293604 6.480355 0.000000 6.686270 6.192455 4.674607 5.317312 3.406558 5.853040 5.931428 3.869822 5.778552 2.148597 6.863081 3.393868 6.728106 1.084396 7.517528 5.657944 7.223925 2.154036 4.672874 5.957904 4.953896 5.687073 2.470843 7.520743 4.293226 7.305880 0.000000 3.437377 2.110104 4.455955 5.670118 4.834535 3.138409 6.569377 4.668183 6.228858 5.892098 7.784729 5.610202 7.493411 6.663197 1.095407 2.801754 8.194900 6.543675 4.678856 6.505667 4.148713 5.874126 6.345628 8.556019 5.859667 8.082223 7.574213 0.000000 3.565090 2.103424 4.458852 5.490914 5.316366 3.185472 6.054254 5.560778 6.272430 6.312649 7.221852 6.707166 7.400341 7.341878 1.094880 2.711061 7.827483 7.519104 4.412586 5.813869 5.120345 6.207306 6.490779 7.826793 7.148679 8.120703 8.184897 1.779230 0.000000 2.283390 2.085195 4.026840 4.850019 4.817476 2.491248 5.684049 4.748927 5.266960 6.066840 6.722541 5.944803 6.367221 7.042419 1.086942 3.390471 7.025179 6.993953 4.414516 5.772199 4.031653 5.011742 6.452961 7.491965 6.235331 6.918477 8.017572 1.777947 1.780441 0.000000 4.140242 2.129640 3.219304 4.444356 3.958353 3.025655 4.719583 4.814817 5.656144 4.395124 6.069282 5.849251 6.818927 5.507807 3.034258 1.096762 7.000698 6.152396 2.526498 4.126805 4.964108 5.857770 4.214842 6.544028 6.646256 7.752101 6.103924 3.562825 2.910685 3.902295 0.000000 4.323073 2.080854 3.905443 5.353527 4.162580 3.334828 5.988168 4.552271 6.327905 4.712906 7.360916 5.379999 7.634936 5.515824 2.520263 1.091392 8.091200 5.817340 3.594060 5.597661 4.601621 6.225504 4.885226 7.986191 5.976802 8.436167 6.193505 2.464097 2.637135 3.575632 1.770368 0.000000 3.907333 2.118739 2.601810 4.087762 2.632672 2.725465 4.748246 3.356206 5.118307 2.992335 6.138342 4.194082 6.424064 3.908692 3.341499 1.089350 6.862772 4.431936 2.224553 4.412275 3.731727 5.094854 3.135560 6.801146 5.012479 7.260589 4.582837 3.531427 3.749036 4.157374 1.783645 1.755518 0.000000 5.911346 7.412736 5.411738 3.890409 6.161829 6.160811 3.397484 6.797272 3.400572 6.601581 2.152694 7.734370 2.155605 7.564094 8.355231 8.101022 1.084290 8.087316 5.802309 4.290582 6.794284 4.292480 6.430327 2.484389 8.383895 2.483168 8.101382 9.214184 8.804665 7.972044 8.034094 9.160529 7.941149 0.000000 6.700395 6.529645 5.419308 6.137784 3.892104 6.160103 7.158658 3.401713 6.165125 3.397947 8.065535 2.153842 7.193536 2.154617 7.585856 6.335653 8.083181 1.084109 5.831618 7.438364 4.293843 5.636950 4.292865 8.928245 2.482700 7.489224 2.484727 7.385085 8.465562 7.940595 7.115789 6.665770 5.363525 8.956710 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,1.8473,-1.4275;-1.5321,2.2699,.1809;.0192,.3588,.4747;1.4964,.0895,.2286;-.847,-.8692,.1994;-.483,1.5664,-.3472;2.4194,.3323,1.2482;-1.4548,-1.0826,-1.0414;1.9587,-.4043,-.9948;-1.0166,-1.8266,1.2055;3.7796,.0887,1.0556;-2.213,-2.2306,-1.2698;3.3147,-.6464,-1.1909;-1.775,-2.9724,.9796;-2.0187,3.4563,-.516;-2.2072,1.9353,1.4313;4.2307,-.4022,-.1666;-2.3764,-3.1785,-.2617;-.08,.5956,1.5361;2.075,.7172,2.2034;-1.3333,-.3507,-1.8319;1.2549,-.5895,-1.7952;-.5419,-1.6755,2.1699;4.4816,.2821,1.8593;-2.6771,-2.3821,-2.2381;3.659,-1.0255,-2.1468;-1.8955,-3.7038,1.7711;-3.0453,3.3027,-.866;-2.0038,4.3196,.1572;-1.3772,3.6542,-1.3708;-1.7033,2.374,2.3011;-3.2224,2.334,1.3928;-2.2889,.8575,1.5671;5.2866,-.594,-.3217;-2.9674,-4.0697,-.4404; 0.4859038 0.3672173 0.2602185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 1.17D-06 NBF= 498 NBsUse= 496 1.00D-06 EigRej= 8.87D-07 NBFU= 496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 35 MxSgA2= 35. 1 -1.01664740e+00 -6.25687394e-02 9.87977095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006571511 0.005015282 0.013921077 0.001998439 0.001150024 -0.000930178 -0.000687037 -0.000437854 -0.004230140 0.000906067 -0.000220083 -0.000573767 0.000024425 0.001000564 -0.000691936 0.000828766 -0.004484798 -0.006801423 0.000990284 0.002009818 -0.005205431 -0.000130295 0.003437088 0.004608241 0.003001160 -0.002072576 0.004390898 -0.002264705 0.000179874 -0.004848839 -0.003288188 0.001054029 -0.004152150 0.002309444 -0.000230140 0.004778619 -0.001891117 -0.001340820 0.004727766 0.000410254 -0.003828692 -0.003833911 0.002492548 0.007040107 0.004102242 0.005349297 -0.003537529 -0.006729581 -0.005396230 -0.001242075 0.001187612 0.003048618 -0.004612305 0.001110320 -0.000029164 0.000415837 0.000999989 0.000563468 0.000458703 -0.001098536 -0.000552380 0.001551094 -0.000063542 0.001194926 0.000828229 0.000152219 -0.000516167 0.000275323 -0.001043329 -0.001078626 0.000259643 -0.001212590 0.000730581 -0.000213426 0.001496658 -0.000565473 -0.000578350 0.001477359 0.000157206 -0.001159704 -0.001116553 0.001965365 -0.000613284 0.000576816 -0.000173600 0.001214516 -0.001987757 -0.001745652 -0.000823199 0.001129311 -0.001488675 0.001230228 -0.001360419 0.001615188 0.000897684 0.000366432 -0.000467835 -0.000972864 0.000334627 -0.001580408 -0.000330865 0.000211462 0.000841027 -0.001319479 0.000308434 0.013921077 0.002880767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -750.156860309707 -750.156861451605 -0.000001141898 -750.156861420908 0.000000030697 -750.156861480081 -0.000000059173 -750.156861480807 -0.000000000726 -750.156861481003 -0.000000000196 -750.156861481015 -0.000000000013 -750.156861481043 -0.000000000028 -750.156861481014 0.000000000029 -750.156861481 9 7.467955830669e+02 -4.279028860710e+03 1.514466427444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415035134 LenY= 1414768362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37309.300S Mon Sep 9 12:42:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.252849 0.046849 0.873868 0.925812 1.238567 -1.098519 -0.620581 -0.548205 -0.511276 -0.735956 -0.104431 -0.094691 -0.092806 -0.236931 -0.241949 -0.308345 -0.247432 -0.276406 0.135784 0.098354 0.134735 0.129193 0.110805 0.119213 0.125639 0.120480 0.124879 0.144293 0.142438 0.183720 0.157604 0.145222 0.167473 0.120773 0.124678 -0.00000 -19.08630 -14.35019 -10.27344 -10.21469 -10.20152 -10.19904 -10.19432 -10.18260 -10.18202 -10.18114 -10.18097 -10.17992 -10.17804 -10.17267 -10.17144 -10.17012 -10.16918 -10.16665 -1.04213 -0.94108 -0.87310 -0.85550 -0.80360 -0.75491 -0.74844 -0.74338 -0.73470 -0.71824 -0.67941 -0.61925 -0.60701 -0.60142 -0.58711 -0.55002 -0.52797 -0.51661 -0.50147 -0.48465 -0.48278 -0.46770 -0.45386 -0.45311 -0.44816 -0.43057 -0.42519 -0.42014 -0.41915 -0.41557 -0.41279 -0.40108 -0.38622 -0.37538 -0.37265 -0.36279 -0.35511 -0.35036 -0.34285 -0.33568 -0.26829 -0.26365 -0.25838 -0.24938 -0.24637 -0.24193 -0.02654 -0.02440 -0.01072 -0.00768 -0.00436 0.00705 0.00925 0.01270 0.01878 0.02840 0.03010 0.03382 0.03769 0.04450 0.04770 0.05113 0.05448 0.05497 0.06319 0.06701 0.07326 0.07507 0.08324 0.08693 0.08990 0.09776 0.09937 0.10321 0.10783 0.11592 0.11817 0.12170 0.12560 0.12913 0.13019 0.13348 0.13453 0.13974 0.14590 0.15068 0.15462 0.15809 0.15946 0.16597 0.16661 0.17075 0.17209 0.17741 0.18039 0.18195 0.18823 0.19243 0.19703 0.19752 0.20004 0.20277 0.20452 0.20638 0.20934 0.21142 0.21267 0.21860 0.22130 0.22296 0.22794 0.23110 0.23343 0.23752 0.24014 0.24292 0.24522 0.24705 0.25163 0.25639 0.25950 0.26574 0.26980 0.27146 0.27349 0.28090 0.28312 0.28360 0.29126 0.29468 0.29788 0.30618 0.30914 0.31467 0.32101 0.32301 0.33038 0.33248 0.33880 0.34074 0.35021 0.35214 0.35831 0.36193 0.36912 0.37936 0.38383 0.38587 0.40337 0.40794 0.41450 0.42179 0.43234 0.43694 0.47115 0.47426 0.49225 0.49480 0.50517 0.51043 0.51747 0.52463 0.53425 0.53633 0.53984 0.54101 0.54799 0.55240 0.55886 0.56102 0.56977 0.57591 0.58123 0.59172 0.59827 0.60152 0.60628 0.61334 0.61960 0.62439 0.63430 0.64246 0.64496 0.65807 0.66398 0.66681 0.67395 0.68006 0.68501 0.68784 0.69647 0.70149 0.70642 0.70803 0.71478 0.71922 0.72542 0.72782 0.73396 0.74009 0.74259 0.74639 0.75028 0.75379 0.76303 0.77198 0.77390 0.78147 0.78511 0.79673 0.80611 0.82287 0.82383 0.83352 0.83803 0.84654 0.85294 0.85977 0.86153 0.86919 0.87314 0.89021 0.89318 0.90421 0.90687 0.91621 0.94623 0.94821 0.95804 0.96828 0.98932 0.99921 1.01689 1.02915 1.03956 1.04975 1.05967 1.06933 1.07612 1.08329 1.09316 1.10296 1.10854 1.12846 1.13335 1.14214 1.14676 1.17750 1.17863 1.20421 1.21612 1.23230 1.25093 1.27773 1.28188 1.30478 1.32417 1.32739 1.34201 1.34659 1.36797 1.39905 1.41593 1.43677 1.44150 1.45687 1.46955 1.47225 1.49210 1.50261 1.51209 1.51463 1.52016 1.53297 1.53508 1.54177 1.55149 1.55991 1.57014 1.57726 1.57857 1.58346 1.58426 1.58495 1.59454 1.60537 1.61441 1.63068 1.65120 1.65990 1.66852 1.67211 1.68184 1.68363 1.69116 1.70334 1.73540 1.73876 1.74419 1.75345 1.75640 1.77052 1.77847 1.78788 1.79284 1.80939 1.82094 1.82522 1.83486 1.83738 1.85440 1.86555 1.88171 1.89725 1.90556 1.92293 1.93062 1.93212 1.94920 1.95277 1.95885 1.96179 1.96732 1.97155 1.98816 1.99656 2.01493 2.01804 2.02239 2.02741 2.05507 2.06629 2.06757 2.07373 2.09334 2.10429 2.11372 2.13014 2.14000 2.16853 2.19228 2.20424 2.21797 2.24521 2.26136 2.26585 2.33019 2.33837 2.36231 2.38395 2.39074 2.39870 2.40882 2.41643 2.41995 2.42856 2.42967 2.43674 2.44356 2.44486 2.47183 2.48010 2.51212 2.51785 2.53707 2.56223 2.58123 2.62612 2.62878 2.63645 2.64204 2.65615 2.66487 2.66717 2.68506 2.69402 2.69540 2.70079 2.71737 2.72134 2.72842 2.73679 2.74148 2.75205 2.76017 2.76696 2.78695 2.79365 2.80500 2.81430 2.82246 2.82666 2.83139 2.85498 2.86750 2.86780 2.88104 2.88765 2.90115 2.91537 2.92101 2.93612 2.94381 2.94900 2.95269 2.96405 2.99174 3.00604 3.01934 3.03929 3.04639 3.10365 3.13172 3.17855 3.19376 3.22329 3.24053 3.25770 3.36331 3.38018 3.38450 3.39825 3.41218 3.41712 3.44773 3.50901 3.51690 3.52597 3.56367 3.56614 3.62602 3.64458 3.65511 3.70682 3.72872 3.73302 3.75908 3.78826 3.80551 3.85003 3.98418 3.99971 4.00708 4.02497 4.03523 4.04495 4.14738 4.15303 4.16982 4.18041 4.20375 4.33041 4.36880 4.85200 4.86270 4.86676 4.99239 5.15065 5.32438 5.83889 23.63264 23.64826 23.85102 23.90756 23.93921 23.95586 23.96957 23.97567 23.99061 24.01343 24.08750 24.09945 24.10418 24.11767 24.19432 24.20616 35.55728 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269540 0.025909 0.783594 1.024396 1.215591 -0.991438 -0.614185 -0.627141 -0.522351 -0.635370 -0.125579 -0.131620 -0.148879 -0.217201 -0.236954 -0.302837 -0.255356 -0.275335 0.131559 0.100034 0.137162 0.132217 0.112059 0.120774 0.126966 0.122371 0.126013 0.146710 0.142631 0.183270 0.159080 0.147036 0.168007 0.122423 0.125984 -0.00000 -9.88400892e-01 1.05214002e-02 1.03553658e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5123 0.0267 2.6321 3.6387 -100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492 2.0928 -1.5792 -0.5136 -4.0138 0.9777 6.5492 13.4510 23.2089 3.2441 -45.3273 7.4142 -5.5448 -3.6242 -5.2701 10.1647 3.9259 -3128.5690 -2213.8837 -779.2057 -72.0517 13.0180 6.6876 -20.9262 8.1626 18.3491 -893.9972 -641.6739 -511.6309 41.7245 -0.2998 -1.2730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -750.1568615 5.575E-9 4.459E-6 1.5627451,-1.6184519,0.0557068,3.0258017,0.589528,-4.8041615 C01 [X(C16H17N1O1)] 0.9922033 -0.0375976 -1.0312624 0.000000478 -0.000002110 -0.000001316 0.000021412 0.000018453 -0.000010737 0.000001015 -0.000005746 -0.000004480 0.000001106 -0.000001423 0.000007654 -0.000002356 -0.000001034 -0.000005172 -0.000017022 -0.000003961 0.000008272 -0.000001989 0.000001489 -0.000002465 0.000000236 -0.000001841 0.000003949 0.000004330 0.000003128 -0.000005156 -0.000000800 0.000003179 0.000001736 0.000002895 0.000001475 -0.000001665 -0.000001154 0.000002576 0.000001481 -0.000004602 -0.000000109 -0.000001126 0.000001961 -0.000001824 0.000002525 -0.000004133 -0.000015306 -0.000001413 -0.000003203 -0.000002776 0.000011647 -0.000000246 -0.000001039 0.000002767 -0.000000382 -0.000001774 -0.000002946 -0.000000661 0.000001128 0.000000905 0.000000126 0.000000468 -0.000000398 0.000000157 0.000000866 -0.000000480 -0.000000600 -0.000000149 0.000001061 0.000000532 -0.000000290 -0.000000513 0.000001073 0.000000490 -0.000001028 -0.000000599 -0.000000065 0.000000164 0.000000586 0.000000266 -0.000000108 -0.000000751 0.000000539 -0.000000632 0.000002815 0.000000359 -0.000000983 -0.000001164 0.000004117 0.000000686 0.000000045 0.000000296 0.000001634 -0.000000727 -0.000000500 -0.000002549 0.000000886 0.000001779 -0.000000630 0.000001075 -0.000001096 -0.000000754 0.000000236 0.000000452 -0.000000340 -0.000000576 -0.000000014 0.000000408 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; Gaussian 16 GINC-CIBELES08 ALCAMI Optimization CONF1 gas EM64L-G16RevC.01 99 C1[X(C16H17NO)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; Optimization CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 6 6 15 16 4 5 6 19 7 9 8 10 11 20 12 21 13 22 14 23 17 24 18 25 17 26 18 27 28 29 30 31 32 33 34 35 1.2234 1.3691 1.4594 1.4599 1.5216 1.5278 1.5447 1.092 1.3965 1.398 1.3981 1.3991 1.3952 1.0859 1.3946 1.0841 1.3914 1.0818 1.3925 1.0855 1.3923 1.0844 1.3933 1.0844 1.3957 1.0844 1.3947 1.0844 1.0954 1.0949 1.0869 1.0968 1.0914 1.0894 1.0843 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 15 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 17 8 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 6 6 19 19 4 4 6 6 19 19 4 4 5 5 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 1 3 1 3 28 29 30 28 29 30 31 32 33 31 32 33 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 -4.4063 177.4058 176.7892 -1.3988 115.4686 -124.5049 -4.5099 -65.6287 54.3978 174.3928 85.997 -154.8949 -37.0113 -92.8411 26.267 144.1506 -124.7674 54.8724 110.7062 -69.654 -7.5809 172.0589 -93.7196 84.8382 31.474 -149.9683 149.5962 -31.846 30.0311 -151.7548 -95.5515 82.6625 147.0775 -34.7084 179.6634 -0.4331 0.0133 179.9168 -179.7521 0.8154 -0.1098 -179.5422 178.4366 -1.4238 -0.1286 -179.989 -178.5727 0.8548 0.0314 179.4589 0.0306 -179.9258 -179.873 0.1706 0.1402 -179.9329 -179.9996 -0.0727 0.1632 -179.7384 179.593 -0.3085 0.0553 179.9953 -179.3699 0.5701 0.0212 -179.9585 179.9774 -0.0023 -0.0519 179.9004 -179.9785 -0.0262 -0.1176 179.8621 179.7836 -0.2367 -0.0451 -179.9974 -179.985 0.0628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00060 0.00078 0.00164 0.00274 0.00373 0.00665 0.01551 0.01606 0.01682 0.01724 0.01738 0.01758 0.01828 0.02027 0.02104 0.02278 0.02373 0.02436 0.02455 0.02599 0.02610 0.02795 0.02828 0.02870 0.02889 0.04130 0.05410 0.05886 0.06044 0.06118 0.06204 0.06255 0.06320 0.10996 0.11016 0.11607 0.11659 0.11977 0.12100 0.12233 0.12281 0.12464 0.12731 0.12856 0.12958 0.16391 0.16683 0.16947 0.17309 0.17696 0.17869 0.18615 0.19054 0.19139 0.19275 0.19416 0.19438 0.20383 0.21242 0.21518 0.22031 0.23465 0.27962 0.28470 0.28978 0.29844 0.31403 0.31982 0.32381 0.32786 0.33587 0.33909 0.34110 0.34834 0.35089 0.35158 0.35416 0.35451 0.35461 0.35494 0.35645 0.35675 0.35854 0.36391 0.36635 0.36759 0.40972 0.41046 0.41586 0.41982 0.45199 0.46255 0.46327 0.46366 0.46594 0.50359 0.50500 0.51485 0.79052 Angle between quadratic step and forces= 78.46 degrees. 1 2 0.00087351 0.00000091 0.00000086 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.31186 2.58718 2.75792 2.75875 2.87533 2.88712 2.91897 2.06359 2.63907 2.64175 2.64206 2.64389 2.63646 2.05204 2.63542 2.04861 2.62929 2.04428 2.63149 2.05129 2.63104 2.04926 2.63302 2.04923 2.63745 2.04922 2.63566 2.04921 2.07002 2.06902 2.05402 2.07258 2.06243 2.05857 2.04901 2.04867 2.08178 2.17358 2.02764 1.95959 1.94760 1.85856 1.92646 1.87321 1.89452 2.08613 2.12359 2.07344 2.12831 2.08196 2.07264 2.13676 2.11330 2.03269 2.10979 2.08766 2.08573 2.10286 2.08902 2.09130 2.10264 2.08622 2.09428 2.10887 2.08365 2.09062 2.09274 2.09174 2.09871 2.10057 2.08731 2.09531 2.10102 2.08813 2.09404 2.09530 2.09110 2.09678 1.92958 1.92075 1.90366 1.89626 1.90439 1.90902 1.95533 1.89252 1.94788 1.88513 1.90855 1.87138 2.08674 2.09834 2.09810 2.08612 2.09893 2.09813 -0.07690 3.09631 3.08555 -0.02441 2.01531 -2.17302 -0.07871 -1.14544 0.94942 3.04373 1.50093 -2.70343 -0.64597 -1.62038 0.45845 2.51590 -2.17760 0.95770 1.93219 -1.21569 -0.13231 3.00299 -1.63571 1.48071 0.54932 -2.61744 2.61095 -0.55582 0.52414 -2.64862 -1.66769 1.44273 2.56699 -0.60578 3.13572 -0.00756 0.00023 3.14014 -3.13727 0.01423 -0.00192 -3.13360 3.11431 -0.02485 -0.00224 -3.14140 -3.11668 0.01492 0.00055 3.13215 0.00053 -3.14030 -3.13938 0.00298 0.00245 -3.14042 -3.14159 -0.00127 0.00285 -3.13703 3.13449 -0.00538 0.00097 3.14151 -3.13060 0.00995 0.00037 -3.14087 3.14120 -0.00004 -0.00091 3.13985 -3.14122 -0.00046 -0.00205 3.13919 3.13782 -0.00413 -0.00079 -3.14155 -3.14133 0.00110 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00011 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.31185 2.58723 2.75788 2.75876 2.87533 2.88712 2.91898 2.06358 2.63908 2.64173 2.64207 2.64387 2.63645 2.05204 2.63541 2.04861 2.62930 2.04428 2.63151 2.05129 2.63105 2.04926 2.63303 2.04923 2.63744 2.04922 2.63565 2.04921 2.07001 2.06906 2.05402 2.07258 2.06240 2.05862 2.04901 2.04867 2.08180 2.17340 2.02780 1.95962 1.94760 1.85856 1.92640 1.87321 1.89455 2.08611 2.12361 2.07344 2.12829 2.08198 2.07264 2.13681 2.11330 2.03263 2.10979 2.08766 2.08573 2.10286 2.08901 2.09131 2.10264 2.08624 2.09426 2.10887 2.08366 2.09061 2.09274 2.09173 2.09871 2.10057 2.08731 2.09531 2.10102 2.08812 2.09405 2.09530 2.09109 2.09679 1.92950 1.92091 1.90362 1.89626 1.90445 1.90893 1.95540 1.89249 1.94788 1.88508 1.90851 1.87144 2.08673 2.09834 2.09811 2.08612 2.09893 2.09814 -0.07677 3.09662 3.08616 -0.02364 2.01764 -2.17064 -0.07637 -1.14353 0.95137 3.04564 1.49844 -2.70597 -0.64845 -1.62242 0.45636 2.51387 -2.17761 0.95773 1.93224 -1.21561 -0.13230 3.00304 -1.63546 1.48097 0.54955 -2.61720 2.61118 -0.55558 0.52418 -2.64875 -1.66765 1.44261 2.56705 -0.60588 3.13574 -0.00754 0.00022 3.14013 -3.13728 0.01422 -0.00190 -3.13359 3.11430 -0.02489 -0.00226 -3.14145 -3.11667 0.01494 0.00056 3.13218 0.00054 -3.14029 -3.13938 0.00298 0.00245 -3.14043 -3.14155 -0.00123 0.00284 -3.13703 3.13448 -0.00539 0.00096 3.14151 -3.13061 0.00994 0.00037 -3.14087 3.14120 -0.00005 -0.00090 3.13986 -3.14120 -0.00045 -0.00206 3.13919 3.13781 -0.00413 -0.00080 -3.14155 -3.14134 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.003842 0.000874 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.136377e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 516 A 498 A 498 784 516 64 64 1267.6444100357 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344213172 0.000000 2.273167 0.000000 2.415335 2.478946 0.000000 2.831807 3.732047 1.521561 0.000000 3.282355 3.213043 1.527799 2.532135 0.000000 1.223381 1.369075 1.544655 2.535883 2.522622 0.000000 3.901651 4.528574 2.521885 1.396538 3.634968 3.534407 0.000000 3.301749 3.569243 2.559135 3.420050 1.398117 2.905865 4.717400 0.000000 3.004054 4.551813 2.550124 1.397952 3.084513 3.203873 2.405329 3.480545 0.000000 4.636752 4.254039 2.526446 3.307693 1.399084 3.769352 4.058144 2.407093 3.964349 0.000000 4.838454 5.808338 3.814560 2.428352 4.801704 4.724497 1.395156 5.759245 2.786231 5.166641 0.000000 4.650820 4.777353 3.838132 4.624721 2.424460 4.273418 5.862397 1.394606 4.562218 2.778758 6.833601 0.000000 4.140636 5.820497 3.826866 2.421346 4.393476 4.475588 2.776429 4.791741 1.391360 5.088747 2.409091 5.750743 0.000000 5.677819 5.308417 3.817253 4.543309 2.427645 4.902157 5.346596 2.785446 4.943055 1.392527 6.342696 2.408747 6.002199 0.000000 2.750745 1.459428 3.837832 4.923989 4.538105 2.441016 5.706917 4.603865 5.563537 5.645919 6.887021 5.739943 6.762618 6.604904 0.000000 3.623589 1.459870 2.890894 4.309280 3.351513 2.504365 4.899872 3.973436 5.358532 3.952257 6.276347 4.964967 6.635695 4.947390 2.478071 0.000000 4.939614 6.361669 4.327460 2.806121 5.112258 5.111442 2.412841 5.792508 2.418247 5.607589 1.392284 6.788284 1.395677 6.632319 7.352928 7.033040 0.000000 5.687666 5.531226 4.335250 5.091134 2.807996 5.109537 6.132350 2.418715 5.198735 2.414467 7.092758 1.393332 6.297920 1.394729 6.649309 5.389460 7.167338 0.000000 3.218577 2.597785 1.092005 2.109676 2.126125 2.156746 2.529728 3.368966 3.400200 2.617867 3.922310 4.517723 4.528066 3.989118 4.019118 2.516076 4.741012 4.769636 0.000000 4.323529 4.417296 2.709781 2.151334 3.882068 3.710729 1.085891 5.121278 3.391056 4.126055 2.148912 6.256122 3.862307 5.471101 5.626392 4.518527 3.393644 6.408466 2.259254 0.000000 2.611475 3.310352 2.766399 3.527988 2.152089 2.569624 4.902645 1.084080 3.397148 3.391738 5.888337 2.150328 4.701271 3.869513 4.085890 4.078938 5.808063 3.398530 3.716080 5.388866 0.000000 2.757541 4.455201 2.752956 2.148339 2.911194 3.124953 3.386427 2.855525 1.081787 3.961577 3.867996 3.872428 2.147325 4.749569 5.359260 5.363883 3.397435 4.716064 3.779438 4.285850 2.599470 0.000000 5.066052 4.528050 2.706905 3.322494 2.150837 4.104822 3.694661 3.390837 4.229001 1.085497 4.798949 3.864220 5.218048 2.149216 5.977508 4.044347 5.464299 3.396678 2.402698 3.546050 4.289031 4.486701 0.000000 5.760143 6.552292 4.672839 3.406937 5.698621 5.582513 2.151373 6.746636 3.870629 5.924808 1.084424 7.805230 3.395229 7.107017 7.613896 6.903309 2.153026 7.969096 4.583764 2.469655 6.916471 4.952396 5.400382 0.000000 5.080000 5.366898 4.705517 5.441672 3.402872 4.897019 6.745085 2.148156 5.191135 3.863146 7.657844 1.084405 6.325394 3.393538 6.122537 5.685496 7.478521 2.151892 5.464019 7.205152 2.469273 4.343994 4.948607 8.667905 0.000000 4.693581 6.574607 4.694313 3.400406 5.082676 5.207003 3.860811 5.232237 2.145739 5.808650 3.392883 6.058195 1.084398 6.564547 7.415026 7.482066 2.153222 6.679480 5.492904 4.946692 5.047536 2.468466 6.058427 4.293604 6.480355 0.000000 6.686270 6.192455 4.674607 5.317312 3.406558 5.853040 5.931428 3.869822 5.778552 2.148597 6.863081 3.393868 6.728106 1.084396 7.517528 5.657944 7.223925 2.154036 4.672874 5.957904 4.953896 5.687073 2.470843 7.520743 4.293226 7.305880 0.000000 3.437377 2.110104 4.455955 5.670118 4.834535 3.138409 6.569377 4.668183 6.228858 5.892098 7.784729 5.610202 7.493411 6.663197 1.095407 2.801754 8.194900 6.543675 4.678856 6.505667 4.148713 5.874126 6.345628 8.556019 5.859667 8.082223 7.574213 0.000000 3.565090 2.103424 4.458852 5.490914 5.316366 3.185472 6.054254 5.560778 6.272430 6.312649 7.221852 6.707166 7.400341 7.341878 1.094880 2.711061 7.827483 7.519104 4.412586 5.813869 5.120345 6.207306 6.490779 7.826793 7.148679 8.120703 8.184897 1.779230 0.000000 2.283390 2.085195 4.026840 4.850019 4.817476 2.491248 5.684049 4.748927 5.266960 6.066840 6.722541 5.944803 6.367221 7.042419 1.086942 3.390471 7.025179 6.993953 4.414516 5.772199 4.031653 5.011742 6.452961 7.491965 6.235331 6.918477 8.017572 1.777947 1.780441 0.000000 4.140242 2.129640 3.219304 4.444356 3.958353 3.025655 4.719583 4.814817 5.656144 4.395124 6.069282 5.849251 6.818927 5.507807 3.034258 1.096762 7.000698 6.152396 2.526498 4.126805 4.964108 5.857770 4.214842 6.544028 6.646256 7.752101 6.103924 3.562825 2.910685 3.902295 0.000000 4.323073 2.080854 3.905443 5.353527 4.162580 3.334828 5.988168 4.552271 6.327905 4.712906 7.360916 5.379999 7.634936 5.515824 2.520263 1.091392 8.091200 5.817340 3.594060 5.597661 4.601621 6.225504 4.885226 7.986191 5.976802 8.436167 6.193505 2.464097 2.637135 3.575632 1.770368 0.000000 3.907333 2.118739 2.601810 4.087762 2.632672 2.725465 4.748246 3.356206 5.118307 2.992335 6.138342 4.194082 6.424064 3.908692 3.341499 1.089350 6.862772 4.431936 2.224553 4.412275 3.731727 5.094854 3.135560 6.801146 5.012479 7.260589 4.582837 3.531427 3.749036 4.157374 1.783645 1.755518 0.000000 5.911346 7.412736 5.411738 3.890409 6.161829 6.160811 3.397484 6.797272 3.400572 6.601581 2.152694 7.734370 2.155605 7.564094 8.355231 8.101022 1.084290 8.087316 5.802309 4.290582 6.794284 4.292480 6.430327 2.484389 8.383895 2.483168 8.101382 9.214184 8.804665 7.972044 8.034094 9.160529 7.941149 0.000000 6.700395 6.529645 5.419308 6.137784 3.892104 6.160103 7.158658 3.401713 6.165125 3.397947 8.065535 2.153842 7.193536 2.154617 7.585856 6.335653 8.083181 1.084109 5.831618 7.438364 4.293843 5.636950 4.292865 8.928245 2.482700 7.489224 2.484727 7.385085 8.465562 7.940595 7.115789 6.665770 5.363525 8.956710 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,1.8473,-1.4275;-1.5321,2.2699,.1809;.0192,.3588,.4747;1.4964,.0895,.2286;-.847,-.8692,.1994;-.483,1.5664,-.3472;2.4194,.3323,1.2482;-1.4548,-1.0826,-1.0414;1.9587,-.4043,-.9948;-1.0166,-1.8266,1.2055;3.7796,.0887,1.0556;-2.213,-2.2306,-1.2698;3.3147,-.6464,-1.1909;-1.775,-2.9724,.9796;-2.0187,3.4563,-.516;-2.2072,1.9353,1.4313;4.2307,-.4022,-.1666;-2.3764,-3.1785,-.2617;-.08,.5956,1.5361;2.075,.7172,2.2034;-1.3333,-.3507,-1.8319;1.2549,-.5895,-1.7952;-.5419,-1.6755,2.1699;4.4816,.2821,1.8593;-2.6771,-2.3821,-2.2381;3.659,-1.0255,-2.1468;-1.8955,-3.7038,1.7711;-3.0453,3.3027,-.866;-2.0038,4.3196,.1572;-1.3772,3.6542,-1.3708;-1.7033,2.374,2.3011;-3.2224,2.334,1.3928;-2.2889,.8575,1.5671;5.2866,-.594,-.3217;-2.9674,-4.0697,-.4404; 0.4859038 0.3672173 0.2602185 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 1.17D-06 NBF= 498 NBsUse= 496 1.00D-06 EigRej= 8.87D-07 NBFU= 496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -750.156861481061 -750.156861480981 0.000000000079 -750.156861481 2 7.467955828332e+02 -4.279028859951e+03 1.514466426919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415035134 LenY= 1414768362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10809 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.01% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 2.24D+02 5.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 5.74D+01 8.31D-01. 105 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 4.54D-01 6.47D-02. 105 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 1.50D-03 3.06D-03. 105 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 2.81D-06 1.60D-04. 96 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 3.73D-09 3.73D-06. 30 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.66D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.76D-14 1.00D-09 XBig12= 6.15D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 654 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.615 6.724 184.958 3.057 5.853 181.022 305.053 14.239 262.862 7.297 11.431 326.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27531.200S Mon Sep 9 13:40:53 2024 -19.08630 -14.35019 -10.27344 -10.21469 -10.20152 -10.19904 -10.19432 -10.18260 -10.18202 -10.18114 -10.18097 -10.17992 -10.17804 -10.17267 -10.17144 -10.17012 -10.16918 -10.16665 -1.04213 -0.94108 -0.87310 -0.85550 -0.80360 -0.75491 -0.74844 -0.74338 -0.73470 -0.71824 -0.67941 -0.61925 -0.60701 -0.60142 -0.58711 -0.55002 -0.52797 -0.51661 -0.50147 -0.48465 -0.48278 -0.46770 -0.45386 -0.45311 -0.44816 -0.43057 -0.42519 -0.42014 -0.41915 -0.41557 -0.41279 -0.40108 -0.38622 -0.37538 -0.37265 -0.36279 -0.35511 -0.35036 -0.34285 -0.33568 -0.26829 -0.26365 -0.25838 -0.24938 -0.24637 -0.24193 -0.02654 -0.02440 -0.01072 -0.00768 -0.00436 0.00705 0.00925 0.01270 0.01878 0.02840 0.03010 0.03382 0.03769 0.04450 0.04770 0.05113 0.05448 0.05497 0.06319 0.06701 0.07326 0.07507 0.08324 0.08693 0.08990 0.09776 0.09937 0.10321 0.10783 0.11592 0.11817 0.12170 0.12560 0.12913 0.13019 0.13348 0.13453 0.13974 0.14590 0.15068 0.15462 0.15809 0.15946 0.16597 0.16661 0.17075 0.17209 0.17741 0.18039 0.18195 0.18823 0.19243 0.19703 0.19752 0.20004 0.20277 0.20452 0.20638 0.20934 0.21142 0.21267 0.21860 0.22130 0.22296 0.22794 0.23110 0.23343 0.23752 0.24014 0.24292 0.24522 0.24705 0.25163 0.25639 0.25950 0.26574 0.26980 0.27146 0.27349 0.28090 0.28312 0.28360 0.29126 0.29468 0.29788 0.30618 0.30914 0.31467 0.32101 0.32301 0.33038 0.33248 0.33880 0.34074 0.35021 0.35214 0.35831 0.36193 0.36912 0.37936 0.38383 0.38587 0.40337 0.40794 0.41450 0.42179 0.43234 0.43694 0.47115 0.47426 0.49225 0.49480 0.50517 0.51043 0.51747 0.52463 0.53425 0.53633 0.53984 0.54101 0.54799 0.55240 0.55886 0.56102 0.56977 0.57591 0.58123 0.59172 0.59827 0.60152 0.60628 0.61334 0.61960 0.62439 0.63430 0.64246 0.64496 0.65807 0.66398 0.66681 0.67395 0.68006 0.68501 0.68784 0.69647 0.70149 0.70642 0.70803 0.71478 0.71922 0.72542 0.72782 0.73396 0.74009 0.74259 0.74639 0.75028 0.75379 0.76303 0.77198 0.77390 0.78147 0.78511 0.79673 0.80611 0.82287 0.82383 0.83352 0.83803 0.84654 0.85294 0.85977 0.86153 0.86919 0.87314 0.89021 0.89318 0.90421 0.90687 0.91621 0.94623 0.94821 0.95804 0.96828 0.98932 0.99921 1.01689 1.02915 1.03956 1.04975 1.05967 1.06933 1.07612 1.08329 1.09316 1.10296 1.10854 1.12846 1.13335 1.14214 1.14676 1.17750 1.17863 1.20421 1.21612 1.23230 1.25093 1.27773 1.28188 1.30478 1.32417 1.32739 1.34201 1.34659 1.36797 1.39905 1.41593 1.43677 1.44150 1.45687 1.46955 1.47225 1.49210 1.50261 1.51209 1.51463 1.52016 1.53297 1.53508 1.54177 1.55149 1.55991 1.57014 1.57726 1.57857 1.58346 1.58426 1.58495 1.59454 1.60537 1.61441 1.63068 1.65120 1.65990 1.66852 1.67211 1.68184 1.68363 1.69116 1.70334 1.73540 1.73876 1.74419 1.75345 1.75640 1.77052 1.77847 1.78788 1.79284 1.80939 1.82094 1.82522 1.83486 1.83738 1.85440 1.86555 1.88171 1.89725 1.90556 1.92293 1.93062 1.93212 1.94920 1.95277 1.95885 1.96179 1.96732 1.97155 1.98816 1.99656 2.01493 2.01804 2.02239 2.02741 2.05507 2.06629 2.06757 2.07373 2.09334 2.10429 2.11372 2.13014 2.14000 2.16853 2.19228 2.20424 2.21797 2.24521 2.26136 2.26585 2.33019 2.33837 2.36231 2.38395 2.39074 2.39870 2.40882 2.41643 2.41995 2.42856 2.42967 2.43674 2.44356 2.44486 2.47183 2.48010 2.51212 2.51785 2.53707 2.56223 2.58123 2.62612 2.62878 2.63645 2.64204 2.65615 2.66487 2.66717 2.68506 2.69402 2.69540 2.70079 2.71737 2.72134 2.72842 2.73679 2.74148 2.75205 2.76017 2.76696 2.78695 2.79365 2.80500 2.81430 2.82246 2.82666 2.83139 2.85498 2.86750 2.86780 2.88104 2.88765 2.90115 2.91537 2.92101 2.93612 2.94381 2.94900 2.95269 2.96405 2.99174 3.00604 3.01934 3.03929 3.04639 3.10365 3.13172 3.17855 3.19376 3.22329 3.24053 3.25770 3.36331 3.38018 3.38450 3.39825 3.41218 3.41712 3.44773 3.50901 3.51690 3.52597 3.56367 3.56614 3.62602 3.64458 3.65511 3.70682 3.72872 3.73302 3.75908 3.78826 3.80551 3.85003 3.98418 3.99971 4.00708 4.02497 4.03523 4.04495 4.14738 4.15303 4.16982 4.18041 4.20375 4.33041 4.36880 4.85200 4.86270 4.86676 4.99239 5.15065 5.32438 5.83889 23.63264 23.64826 23.85102 23.90756 23.93921 23.95586 23.96957 23.97567 23.99061 24.01343 24.08750 24.09945 24.10418 24.11767 24.19432 24.20616 35.55728 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269540 0.025909 0.783594 1.024396 1.215591 -0.991438 -0.614185 -0.627141 -0.522351 -0.635370 -0.125579 -0.131620 -0.148879 -0.217201 -0.236954 -0.302837 -0.255356 -0.275335 0.131559 0.100034 0.137162 0.132217 0.112059 0.120774 0.126966 0.122371 0.126013 0.146710 0.142631 0.183270 0.159080 0.147036 0.168007 0.122423 0.125984 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.269540 0.025909 0.915153 1.024396 1.215591 -0.991438 -0.514151 -0.489980 -0.390134 -0.523311 -0.004805 -0.004654 -0.026508 -0.091187 0.235657 0.171286 -0.132932 -0.149351 0.00000 -9.88400739e-01 1.05215044e-02 1.03553676e+00 2.18615177e+02 6.72368100e+00 1.84957610e+02 3.05700299e+00 5.85301791e+00 1.81021660e+02 -5.0974 -3.7705 -0.0006 -0.0000 0.0004 3.1107 28.5723 35.5183 46.2572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5489 35.5174 46.2520 61.4629 65.6452 95.1326 100.5804 109.6061 160.3620 211.2055 228.8335 250.4357 260.3952 291.9276 305.0777 397.8776 412.6178 414.6887 452.0563 489.7256 513.9908 576.3689 626.1820 633.8876 639.2546 657.8888 704.9911 715.6923 726.5872 759.2142 765.7027 847.3460 848.4868 861.0617 867.6781 890.2960 931.7998 937.8790 978.4204 981.4014 991.3741 1000.1629 1008.8580 1017.2172 1018.6038 1052.7312 1053.5229 1080.8715 1104.9605 1113.6592 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0.000001075 -0.000001096 -0.000000754 0.000000238 0.000000452 -0.000000339 -0.000000574 -0.000000016 0.000000409 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H17NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 516 A 498 A 498 784 516 64 64 1267.6444100357 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344213172 0.000000 2.273167 0.000000 2.415335 2.478946 0.000000 2.831807 3.732047 1.521561 0.000000 3.282355 3.213043 1.527799 2.532135 0.000000 1.223381 1.369075 1.544655 2.535883 2.522622 0.000000 3.901651 4.528574 2.521885 1.396538 3.634968 3.534407 0.000000 3.301749 3.569243 2.559135 3.420050 1.398117 2.905865 4.717400 0.000000 3.004054 4.551813 2.550124 1.397952 3.084513 3.203873 2.405329 3.480545 0.000000 4.636752 4.254039 2.526446 3.307693 1.399084 3.769352 4.058144 2.407093 3.964349 0.000000 4.838454 5.808338 3.814560 2.428352 4.801704 4.724497 1.395156 5.759245 2.786231 5.166641 0.000000 4.650820 4.777353 3.838132 4.624721 2.424460 4.273418 5.862397 1.394606 4.562218 2.778758 6.833601 0.000000 4.140636 5.820497 3.826866 2.421346 4.393476 4.475588 2.776429 4.791741 1.391360 5.088747 2.409091 5.750743 0.000000 5.677819 5.308417 3.817253 4.543309 2.427645 4.902157 5.346596 2.785446 4.943055 1.392527 6.342696 2.408747 6.002199 0.000000 2.750745 1.459428 3.837832 4.923989 4.538105 2.441016 5.706917 4.603865 5.563537 5.645919 6.887021 5.739943 6.762618 6.604904 0.000000 3.623589 1.459870 2.890894 4.309280 3.351513 2.504365 4.899872 3.973436 5.358532 3.952257 6.276347 4.964967 6.635695 4.947390 2.478071 0.000000 4.939614 6.361669 4.327460 2.806121 5.112258 5.111442 2.412841 5.792508 2.418247 5.607589 1.392284 6.788284 1.395677 6.632319 7.352928 7.033040 0.000000 5.687666 5.531226 4.335250 5.091134 2.807996 5.109537 6.132350 2.418715 5.198735 2.414467 7.092758 1.393332 6.297920 1.394729 6.649309 5.389460 7.167338 0.000000 3.218577 2.597785 1.092005 2.109676 2.126125 2.156746 2.529728 3.368966 3.400200 2.617867 3.922310 4.517723 4.528066 3.989118 4.019118 2.516076 4.741012 4.769636 0.000000 4.323529 4.417296 2.709781 2.151334 3.882068 3.710729 1.085891 5.121278 3.391056 4.126055 2.148912 6.256122 3.862307 5.471101 5.626392 4.518527 3.393644 6.408466 2.259254 0.000000 2.611475 3.310352 2.766399 3.527988 2.152089 2.569624 4.902645 1.084080 3.397148 3.391738 5.888337 2.150328 4.701271 3.869513 4.085890 4.078938 5.808063 3.398530 3.716080 5.388866 0.000000 2.757541 4.455201 2.752956 2.148339 2.911194 3.124953 3.386427 2.855525 1.081787 3.961577 3.867996 3.872428 2.147325 4.749569 5.359260 5.363883 3.397435 4.716064 3.779438 4.285850 2.599470 0.000000 5.066052 4.528050 2.706905 3.322494 2.150837 4.104822 3.694661 3.390837 4.229001 1.085497 4.798949 3.864220 5.218048 2.149216 5.977508 4.044347 5.464299 3.396678 2.402698 3.546050 4.289031 4.486701 0.000000 5.760143 6.552292 4.672839 3.406937 5.698621 5.582513 2.151373 6.746636 3.870629 5.924808 1.084424 7.805230 3.395229 7.107017 7.613896 6.903309 2.153026 7.969096 4.583764 2.469655 6.916471 4.952396 5.400382 0.000000 5.080000 5.366898 4.705517 5.441672 3.402872 4.897019 6.745085 2.148156 5.191135 3.863146 7.657844 1.084405 6.325394 3.393538 6.122537 5.685496 7.478521 2.151892 5.464019 7.205152 2.469273 4.343994 4.948607 8.667905 0.000000 4.693581 6.574607 4.694313 3.400406 5.082676 5.207003 3.860811 5.232237 2.145739 5.808650 3.392883 6.058195 1.084398 6.564547 7.415026 7.482066 2.153222 6.679480 5.492904 4.946692 5.047536 2.468466 6.058427 4.293604 6.480355 0.000000 6.686270 6.192455 4.674607 5.317312 3.406558 5.853040 5.931428 3.869822 5.778552 2.148597 6.863081 3.393868 6.728106 1.084396 7.517528 5.657944 7.223925 2.154036 4.672874 5.957904 4.953896 5.687073 2.470843 7.520743 4.293226 7.305880 0.000000 3.437377 2.110104 4.455955 5.670118 4.834535 3.138409 6.569377 4.668183 6.228858 5.892098 7.784729 5.610202 7.493411 6.663197 1.095407 2.801754 8.194900 6.543675 4.678856 6.505667 4.148713 5.874126 6.345628 8.556019 5.859667 8.082223 7.574213 0.000000 3.565090 2.103424 4.458852 5.490914 5.316366 3.185472 6.054254 5.560778 6.272430 6.312649 7.221852 6.707166 7.400341 7.341878 1.094880 2.711061 7.827483 7.519104 4.412586 5.813869 5.120345 6.207306 6.490779 7.826793 7.148679 8.120703 8.184897 1.779230 0.000000 2.283390 2.085195 4.026840 4.850019 4.817476 2.491248 5.684049 4.748927 5.266960 6.066840 6.722541 5.944803 6.367221 7.042419 1.086942 3.390471 7.025179 6.993953 4.414516 5.772199 4.031653 5.011742 6.452961 7.491965 6.235331 6.918477 8.017572 1.777947 1.780441 0.000000 4.140242 2.129640 3.219304 4.444356 3.958353 3.025655 4.719583 4.814817 5.656144 4.395124 6.069282 5.849251 6.818927 5.507807 3.034258 1.096762 7.000698 6.152396 2.526498 4.126805 4.964108 5.857770 4.214842 6.544028 6.646256 7.752101 6.103924 3.562825 2.910685 3.902295 0.000000 4.323073 2.080854 3.905443 5.353527 4.162580 3.334828 5.988168 4.552271 6.327905 4.712906 7.360916 5.379999 7.634936 5.515824 2.520263 1.091392 8.091200 5.817340 3.594060 5.597661 4.601621 6.225504 4.885226 7.986191 5.976802 8.436167 6.193505 2.464097 2.637135 3.575632 1.770368 0.000000 3.907333 2.118739 2.601810 4.087762 2.632672 2.725465 4.748246 3.356206 5.118307 2.992335 6.138342 4.194082 6.424064 3.908692 3.341499 1.089350 6.862772 4.431936 2.224553 4.412275 3.731727 5.094854 3.135560 6.801146 5.012479 7.260589 4.582837 3.531427 3.749036 4.157374 1.783645 1.755518 0.000000 5.911346 7.412736 5.411738 3.890409 6.161829 6.160811 3.397484 6.797272 3.400572 6.601581 2.152694 7.734370 2.155605 7.564094 8.355231 8.101022 1.084290 8.087316 5.802309 4.290582 6.794284 4.292480 6.430327 2.484389 8.383895 2.483168 8.101382 9.214184 8.804665 7.972044 8.034094 9.160529 7.941149 0.000000 6.700395 6.529645 5.419308 6.137784 3.892104 6.160103 7.158658 3.401713 6.165125 3.397947 8.065535 2.153842 7.193536 2.154617 7.585856 6.335653 8.083181 1.084109 5.831618 7.438364 4.293843 5.636950 4.292865 8.928245 2.482700 7.489224 2.484727 7.385085 8.465562 7.940595 7.115789 6.665770 5.363525 8.956710 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,1.8473,-1.4275;-1.5321,2.2699,.1809;.0192,.3588,.4747;1.4964,.0895,.2286;-.847,-.8692,.1994;-.483,1.5664,-.3472;2.4194,.3323,1.2482;-1.4548,-1.0826,-1.0414;1.9587,-.4043,-.9948;-1.0166,-1.8266,1.2055;3.7796,.0887,1.0556;-2.213,-2.2306,-1.2698;3.3147,-.6464,-1.1909;-1.775,-2.9724,.9796;-2.0187,3.4563,-.516;-2.2072,1.9353,1.4313;4.2307,-.4022,-.1666;-2.3764,-3.1785,-.2617;-.08,.5956,1.5361;2.075,.7172,2.2034;-1.3333,-.3507,-1.8319;1.2549,-.5895,-1.7952;-.5419,-1.6755,2.1699;4.4816,.2821,1.8593;-2.6771,-2.3821,-2.2381;3.659,-1.0255,-2.1468;-1.8955,-3.7038,1.7711;-3.0453,3.3027,-.866;-2.0038,4.3196,.1572;-1.3772,3.6542,-1.3708;-1.7033,2.374,2.3011;-3.2224,2.334,1.3928;-2.2889,.8575,1.5671;5.2866,-.594,-.3217;-2.9674,-4.0697,-.4404; 0.4859038 0.3672173 0.2602185 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 1.17D-06 NBF= 498 NBsUse= 496 1.00D-06 EigRej= 8.87D-07 NBFU= 496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -750.156861481037 -750.156861481 1 7.467955829345e+02 -4.279028860447e+03 1.514466427313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415035134 LenY= 1414768362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT195.300S Mon Sep 9 13:41:18 2024 -19.08630 -14.35019 -10.27344 -10.21469 -10.20152 -10.19904 -10.19432 -10.18260 -10.18202 -10.18114 -10.18097 -10.17992 -10.17804 -10.17267 -10.17144 -10.17012 -10.16918 -10.16665 -1.04213 -0.94108 -0.87310 -0.85550 -0.80360 -0.75491 -0.74844 -0.74338 -0.73470 -0.71824 -0.67941 -0.61925 -0.60701 -0.60142 -0.58711 -0.55002 -0.52797 -0.51661 -0.50147 -0.48465 -0.48278 -0.46770 -0.45386 -0.45311 -0.44816 -0.43057 -0.42519 -0.42014 -0.41915 -0.41557 -0.41279 -0.40108 -0.38622 -0.37538 -0.37265 -0.36279 -0.35511 -0.35036 -0.34285 -0.33568 -0.26829 -0.26365 -0.25838 -0.24938 -0.24637 -0.24193 -0.02654 -0.02440 -0.01072 -0.00768 -0.00436 0.00705 0.00925 0.01270 0.01878 0.02840 0.03010 0.03382 0.03769 0.04450 0.04770 0.05113 0.05448 0.05497 0.06319 0.06701 0.07326 0.07507 0.08324 0.08693 0.08990 0.09776 0.09937 0.10321 0.10783 0.11592 0.11817 0.12170 0.12560 0.12913 0.13019 0.13348 0.13453 0.13974 0.14590 0.15068 0.15462 0.15809 0.15946 0.16597 0.16661 0.17075 0.17209 0.17741 0.18039 0.18195 0.18823 0.19243 0.19703 0.19752 0.20004 0.20277 0.20452 0.20638 0.20934 0.21142 0.21267 0.21860 0.22130 0.22296 0.22794 0.23110 0.23343 0.23752 0.24014 0.24292 0.24522 0.24705 0.25163 0.25639 0.25950 0.26574 0.26980 0.27146 0.27349 0.28090 0.28312 0.28360 0.29126 0.29468 0.29788 0.30618 0.30914 0.31467 0.32101 0.32301 0.33038 0.33248 0.33880 0.34074 0.35021 0.35214 0.35831 0.36193 0.36912 0.37936 0.38383 0.38587 0.40337 0.40794 0.41450 0.42179 0.43234 0.43694 0.47115 0.47426 0.49225 0.49480 0.50517 0.51043 0.51747 0.52463 0.53425 0.53633 0.53984 0.54101 0.54799 0.55240 0.55886 0.56102 0.56977 0.57591 0.58123 0.59172 0.59827 0.60152 0.60628 0.61334 0.61960 0.62439 0.63430 0.64246 0.64496 0.65807 0.66398 0.66681 0.67395 0.68006 0.68501 0.68784 0.69647 0.70149 0.70642 0.70803 0.71478 0.71922 0.72542 0.72782 0.73396 0.74009 0.74259 0.74639 0.75028 0.75379 0.76303 0.77198 0.77390 0.78147 0.78511 0.79673 0.80611 0.82287 0.82383 0.83352 0.83803 0.84654 0.85294 0.85977 0.86153 0.86919 0.87314 0.89021 0.89318 0.90421 0.90687 0.91621 0.94623 0.94821 0.95804 0.96828 0.98932 0.99921 1.01689 1.02915 1.03956 1.04975 1.05967 1.06933 1.07612 1.08329 1.09316 1.10296 1.10854 1.12846 1.13335 1.14214 1.14676 1.17750 1.17863 1.20421 1.21612 1.23230 1.25093 1.27773 1.28188 1.30478 1.32417 1.32739 1.34201 1.34659 1.36797 1.39905 1.41593 1.43677 1.44150 1.45687 1.46955 1.47225 1.49210 1.50261 1.51209 1.51463 1.52016 1.53297 1.53508 1.54177 1.55149 1.55991 1.57014 1.57726 1.57857 1.58346 1.58426 1.58495 1.59454 1.60537 1.61441 1.63068 1.65120 1.65990 1.66852 1.67211 1.68184 1.68363 1.69116 1.70334 1.73540 1.73876 1.74419 1.75345 1.75640 1.77052 1.77847 1.78788 1.79284 1.80939 1.82094 1.82522 1.83486 1.83738 1.85440 1.86555 1.88171 1.89725 1.90556 1.92293 1.93062 1.93212 1.94920 1.95277 1.95885 1.96179 1.96732 1.97155 1.98816 1.99656 2.01493 2.01804 2.02239 2.02741 2.05507 2.06629 2.06757 2.07373 2.09334 2.10429 2.11372 2.13014 2.14000 2.16853 2.19228 2.20424 2.21797 2.24521 2.26136 2.26585 2.33019 2.33837 2.36231 2.38395 2.39074 2.39870 2.40882 2.41643 2.41995 2.42856 2.42967 2.43674 2.44356 2.44486 2.47183 2.48010 2.51212 2.51785 2.53707 2.56223 2.58123 2.62612 2.62878 2.63645 2.64204 2.65615 2.66487 2.66717 2.68506 2.69402 2.69540 2.70079 2.71737 2.72134 2.72842 2.73679 2.74148 2.75205 2.76017 2.76696 2.78695 2.79365 2.80500 2.81430 2.82246 2.82666 2.83139 2.85498 2.86750 2.86780 2.88104 2.88765 2.90115 2.91537 2.92101 2.93612 2.94381 2.94900 2.95269 2.96405 2.99174 3.00604 3.01934 3.03929 3.04639 3.10365 3.13172 3.17855 3.19376 3.22329 3.24053 3.25770 3.36331 3.38018 3.38450 3.39825 3.41218 3.41712 3.44773 3.50901 3.51690 3.52597 3.56367 3.56614 3.62602 3.64458 3.65511 3.70682 3.72872 3.73302 3.75908 3.78826 3.80551 3.85003 3.98418 3.99971 4.00708 4.02497 4.03523 4.04495 4.14738 4.15303 4.16982 4.18041 4.20375 4.33041 4.36880 4.85200 4.86270 4.86676 4.99239 5.15065 5.32438 5.83889 23.63264 23.64826 23.85102 23.90756 23.93921 23.95586 23.96957 23.97567 23.99061 24.01343 24.08750 24.09945 24.10418 24.11767 24.19432 24.20616 35.55728 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269540 0.025909 0.783594 1.024396 1.215591 -0.991438 -0.614185 -0.627141 -0.522351 -0.635370 -0.125579 -0.131620 -0.148879 -0.217201 -0.236954 -0.302837 -0.255356 -0.275335 0.131559 0.100034 0.137162 0.132217 0.112059 0.120774 0.126966 0.122371 0.126013 0.146710 0.142631 0.183270 0.159080 0.147036 0.168007 0.122423 0.125984 0.00000 -2.5123 0.0267 2.6321 3.6387 -100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492 2.0928 -1.5792 -0.5136 -4.0138 0.9777 6.5492 13.4510 23.2089 3.2441 -45.3273 7.4142 -5.5448 -3.6242 -5.2701 10.1647 3.9259 -3128.5690 -2213.8837 -779.2057 -72.0517 13.0180 6.6876 -20.9262 8.1626 18.3491 -893.9972 -641.6739 -511.6309 41.7245 -0.2998 -1.2730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES08 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-750.1568615 RMSD=5.084e-09 Dipole=0.9922032,-0.0375975,-1.0312627 Quadrupole=1.5627452,-1.6184522,0.055707,3.0258019,0.589529,-4.8041613 PG=C01 [X(C16H17N1O1)] 0 0.0243230536 1.9072775415 1.3527481026 0 1.5808088875 2.2547336691 -0.2671014619 0 0.0267133865 0.3353085161 -0.4810330266 0 -1.4519076879 0.0800311065 -0.2287216149 0 0.8894625674 -0.8807864078 -0.147947937 0 0.5283319537 1.5775135893 0.2879042409 0 -2.3706829878 0.2786786312 -1.2615374959 0 1.4922745107 -1.0396758315 1.1034919388 0 -1.9196393219 -0.3577734285 1.01378539 0 1.0607536739 -1.8824965355 -1.1095470524 0 -3.7320482916 0.0465201503 -1.0634253771 0 2.2472675259 -2.1777630541 1.3857479476 0 -3.2768517223 -0.5883727557 1.2154841908 0 1.8159952613 -3.0185208149 -0.8299213949 0 2.0672984392 3.470141609 0.3779111418 0 2.2598011793 1.8633190335 -1.4987608913 0 -4.1885990441 -0.3885193727 0.1778469473 0 2.4124867061 -3.1700573647 0.4216792021 0 0.1303412861 0.524196606 -1.5515739351 0 -2.0219926867 0.619869165 -2.2316734131 0 1.3693403421 -0.2729633305 1.8599756048 0 -1.2192044601 -0.5083560772 1.824327692 0 0.5899530751 -1.7738057281 -2.0815739469 0 -4.4306662241 0.20505039 -1.8775360082 0 2.7075404624 -2.2866498208 2.3615692084 0 -3.6254392315 -0.9237281248 2.1860218309 0 1.937915164 -3.7847638865 -1.5874971164 0 3.092278434 3.3305082665 0.7382378215 0 2.0565475914 4.3025847319 -0.333204545 0 1.4230053526 3.7073018533 1.2205757394 0 1.7600213274 2.2636709485 -2.3891686317 0 3.2756773943 2.2614810824 -1.4742995014 0 2.3398222939 0.7804152625 -1.5859413767 0 -5.2454178716 -0.5711983928 0.3373696699 0 3.0010421294 -4.0533882569 0.6421818046 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H17NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 516 A 498 A 498 784 516 64 64 1267.6444100357 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344213172 0.000000 2.273167 0.000000 2.415335 2.478946 0.000000 2.831807 3.732047 1.521561 0.000000 3.282355 3.213043 1.527799 2.532135 0.000000 1.223381 1.369075 1.544655 2.535883 2.522622 0.000000 3.901651 4.528574 2.521885 1.396538 3.634968 3.534407 0.000000 3.301749 3.569243 2.559135 3.420050 1.398117 2.905865 4.717400 0.000000 3.004054 4.551813 2.550124 1.397952 3.084513 3.203873 2.405329 3.480545 0.000000 4.636752 4.254039 2.526446 3.307693 1.399084 3.769352 4.058144 2.407093 3.964349 0.000000 4.838454 5.808338 3.814560 2.428352 4.801704 4.724497 1.395156 5.759245 2.786231 5.166641 0.000000 4.650820 4.777353 3.838132 4.624721 2.424460 4.273418 5.862397 1.394606 4.562218 2.778758 6.833601 0.000000 4.140636 5.820497 3.826866 2.421346 4.393476 4.475588 2.776429 4.791741 1.391360 5.088747 2.409091 5.750743 0.000000 5.677819 5.308417 3.817253 4.543309 2.427645 4.902157 5.346596 2.785446 4.943055 1.392527 6.342696 2.408747 6.002199 0.000000 2.750745 1.459428 3.837832 4.923989 4.538105 2.441016 5.706917 4.603865 5.563537 5.645919 6.887021 5.739943 6.762618 6.604904 0.000000 3.623589 1.459870 2.890894 4.309280 3.351513 2.504365 4.899872 3.973436 5.358532 3.952257 6.276347 4.964967 6.635695 4.947390 2.478071 0.000000 4.939614 6.361669 4.327460 2.806121 5.112258 5.111442 2.412841 5.792508 2.418247 5.607589 1.392284 6.788284 1.395677 6.632319 7.352928 7.033040 0.000000 5.687666 5.531226 4.335250 5.091134 2.807996 5.109537 6.132350 2.418715 5.198735 2.414467 7.092758 1.393332 6.297920 1.394729 6.649309 5.389460 7.167338 0.000000 3.218577 2.597785 1.092005 2.109676 2.126125 2.156746 2.529728 3.368966 3.400200 2.617867 3.922310 4.517723 4.528066 3.989118 4.019118 2.516076 4.741012 4.769636 0.000000 4.323529 4.417296 2.709781 2.151334 3.882068 3.710729 1.085891 5.121278 3.391056 4.126055 2.148912 6.256122 3.862307 5.471101 5.626392 4.518527 3.393644 6.408466 2.259254 0.000000 2.611475 3.310352 2.766399 3.527988 2.152089 2.569624 4.902645 1.084080 3.397148 3.391738 5.888337 2.150328 4.701271 3.869513 4.085890 4.078938 5.808063 3.398530 3.716080 5.388866 0.000000 2.757541 4.455201 2.752956 2.148339 2.911194 3.124953 3.386427 2.855525 1.081787 3.961577 3.867996 3.872428 2.147325 4.749569 5.359260 5.363883 3.397435 4.716064 3.779438 4.285850 2.599470 0.000000 5.066052 4.528050 2.706905 3.322494 2.150837 4.104822 3.694661 3.390837 4.229001 1.085497 4.798949 3.864220 5.218048 2.149216 5.977508 4.044347 5.464299 3.396678 2.402698 3.546050 4.289031 4.486701 0.000000 5.760143 6.552292 4.672839 3.406937 5.698621 5.582513 2.151373 6.746636 3.870629 5.924808 1.084424 7.805230 3.395229 7.107017 7.613896 6.903309 2.153026 7.969096 4.583764 2.469655 6.916471 4.952396 5.400382 0.000000 5.080000 5.366898 4.705517 5.441672 3.402872 4.897019 6.745085 2.148156 5.191135 3.863146 7.657844 1.084405 6.325394 3.393538 6.122537 5.685496 7.478521 2.151892 5.464019 7.205152 2.469273 4.343994 4.948607 8.667905 0.000000 4.693581 6.574607 4.694313 3.400406 5.082676 5.207003 3.860811 5.232237 2.145739 5.808650 3.392883 6.058195 1.084398 6.564547 7.415026 7.482066 2.153222 6.679480 5.492904 4.946692 5.047536 2.468466 6.058427 4.293604 6.480355 0.000000 6.686270 6.192455 4.674607 5.317312 3.406558 5.853040 5.931428 3.869822 5.778552 2.148597 6.863081 3.393868 6.728106 1.084396 7.517528 5.657944 7.223925 2.154036 4.672874 5.957904 4.953896 5.687073 2.470843 7.520743 4.293226 7.305880 0.000000 3.437377 2.110104 4.455955 5.670118 4.834535 3.138409 6.569377 4.668183 6.228858 5.892098 7.784729 5.610202 7.493411 6.663197 1.095407 2.801754 8.194900 6.543675 4.678856 6.505667 4.148713 5.874126 6.345628 8.556019 5.859667 8.082223 7.574213 0.000000 3.565090 2.103424 4.458852 5.490914 5.316366 3.185472 6.054254 5.560778 6.272430 6.312649 7.221852 6.707166 7.400341 7.341878 1.094880 2.711061 7.827483 7.519104 4.412586 5.813869 5.120345 6.207306 6.490779 7.826793 7.148679 8.120703 8.184897 1.779230 0.000000 2.283390 2.085195 4.026840 4.850019 4.817476 2.491248 5.684049 4.748927 5.266960 6.066840 6.722541 5.944803 6.367221 7.042419 1.086942 3.390471 7.025179 6.993953 4.414516 5.772199 4.031653 5.011742 6.452961 7.491965 6.235331 6.918477 8.017572 1.777947 1.780441 0.000000 4.140242 2.129640 3.219304 4.444356 3.958353 3.025655 4.719583 4.814817 5.656144 4.395124 6.069282 5.849251 6.818927 5.507807 3.034258 1.096762 7.000698 6.152396 2.526498 4.126805 4.964108 5.857770 4.214842 6.544028 6.646256 7.752101 6.103924 3.562825 2.910685 3.902295 0.000000 4.323073 2.080854 3.905443 5.353527 4.162580 3.334828 5.988168 4.552271 6.327905 4.712906 7.360916 5.379999 7.634936 5.515824 2.520263 1.091392 8.091200 5.817340 3.594060 5.597661 4.601621 6.225504 4.885226 7.986191 5.976802 8.436167 6.193505 2.464097 2.637135 3.575632 1.770368 0.000000 3.907333 2.118739 2.601810 4.087762 2.632672 2.725465 4.748246 3.356206 5.118307 2.992335 6.138342 4.194082 6.424064 3.908692 3.341499 1.089350 6.862772 4.431936 2.224553 4.412275 3.731727 5.094854 3.135560 6.801146 5.012479 7.260589 4.582837 3.531427 3.749036 4.157374 1.783645 1.755518 0.000000 5.911346 7.412736 5.411738 3.890409 6.161829 6.160811 3.397484 6.797272 3.400572 6.601581 2.152694 7.734370 2.155605 7.564094 8.355231 8.101022 1.084290 8.087316 5.802309 4.290582 6.794284 4.292480 6.430327 2.484389 8.383895 2.483168 8.101382 9.214184 8.804665 7.972044 8.034094 9.160529 7.941149 0.000000 6.700395 6.529645 5.419308 6.137784 3.892104 6.160103 7.158658 3.401713 6.165125 3.397947 8.065535 2.153842 7.193536 2.154617 7.585856 6.335653 8.083181 1.084109 5.831618 7.438364 4.293843 5.636950 4.292865 8.928245 2.482700 7.489224 2.484727 7.385085 8.465562 7.940595 7.115789 6.665770 5.363525 8.956710 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,1.8473,-1.4275;-1.5321,2.2699,.1809;.0192,.3588,.4747;1.4964,.0895,.2286;-.847,-.8692,.1994;-.483,1.5664,-.3472;2.4194,.3323,1.2482;-1.4548,-1.0826,-1.0414;1.9587,-.4043,-.9948;-1.0166,-1.8266,1.2055;3.7796,.0887,1.0556;-2.213,-2.2306,-1.2698;3.3147,-.6464,-1.1909;-1.775,-2.9724,.9796;-2.0187,3.4563,-.516;-2.2072,1.9353,1.4313;4.2307,-.4022,-.1666;-2.3764,-3.1785,-.2617;-.08,.5956,1.5361;2.075,.7172,2.2034;-1.3333,-.3507,-1.8319;1.2549,-.5895,-1.7952;-.5419,-1.6755,2.1699;4.4816,.2821,1.8593;-2.6771,-2.3821,-2.2381;3.659,-1.0255,-2.1468;-1.8955,-3.7038,1.7711;-3.0453,3.3027,-.866;-2.0038,4.3196,.1572;-1.3772,3.6542,-1.3708;-1.7033,2.374,2.3011;-3.2224,2.334,1.3928;-2.2889,.8575,1.5671;5.2866,-.594,-.3217;-2.9674,-4.0697,-.4404; 0.4859038 0.3672173 0.2602185 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 1.17D-06 NBF= 498 NBsUse= 496 1.00D-06 EigRej= 8.87D-07 NBFU= 496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -750.156861481037 -750.156861481 1 7.467955829345e+02 -4.279028860447e+03 1.514466427313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415035134 LenY= 1414768362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1152 242.38 0.0095 0.000 60 65 -0.21589 62 67 -0.11246 63 65 -0.14619 63 66 -0.30885 63 67 0.15920 64 65 0.35400 64 66 -0.30661 64 67 -0.14826 -749.968881269 2 Singlet-A 5.1443 241.01 0.0058 0.000 60 65 0.24350 61 65 0.10627 61 66 -0.17365 62 66 0.15452 63 65 0.17336 63 67 0.14102 64 65 0.35251 64 66 0.36402 64 68 0.10693 64 69 -0.12991 3 Singlet-A 5.2913 234.32 0.0065 0.000 59 65 -0.11019 60 65 -0.10624 61 65 -0.11202 62 65 -0.16405 63 65 0.55283 64 66 -0.15490 64 67 -0.15618 4 Singlet-A 5.3304 232.60 0.0614 0.000 62 65 -0.25396 62 66 -0.11238 63 65 -0.10657 63 66 0.31550 63 67 -0.16098 64 65 0.39915 64 68 -0.12760 64 69 0.15754 5 Singlet-A 5.3955 229.79 0.0026 0.000 60 65 0.14737 61 66 -0.16405 62 66 0.37042 63 66 0.35202 63 67 0.17106 64 66 -0.34199 6 Singlet-A 5.4188 228.80 0.0554 0.000 61 66 -0.11865 62 65 0.57962 62 66 -0.17497 63 65 0.10791 63 66 0.13089 64 65 0.16589 64 66 -0.18497 7 Singlet-A 5.5168 224.74 0.0188 0.000 59 66 0.13112 60 66 -0.12650 61 66 0.25604 61 67 -0.13064 61 69 0.12362 62 66 0.32492 63 65 0.23466 64 65 0.15653 64 67 0.24218 64 68 -0.13557 64 69 0.13317 8 Singlet-A 5.5568 223.12 0.0015 0.000 61 65 -0.16335 61 67 0.14537 62 65 0.16461 62 66 0.33777 62 67 0.12771 63 65 -0.17941 63 66 -0.22501 63 67 -0.26450 63 72 0.10811 63 73 -0.10210 9 Singlet-A 5.6063 221.15 0.0067 0.000 59 66 -0.19071 60 65 -0.28451 61 65 0.29612 61 66 0.28212 62 66 0.21585 63 66 0.21809 64 66 0.21182 64 67 -0.17971 10 Singlet-A 5.7005 217.50 0.0182 0.000 59 65 0.11789 59 66 0.14658 61 65 0.42901 61 66 -0.20771 62 67 0.12231 63 66 -0.16182 63 67 -0.16508 64 67 -0.15656 64 68 -0.22350 64 69 0.19128 PT11744.400S Mon Sep 9 14:05:58 2024 -19.08630 -14.35019 -10.27344 -10.21469 -10.20152 -10.19904 -10.19432 -10.18260 -10.18202 -10.18114 -10.18097 -10.17992 -10.17804 -10.17267 -10.17144 -10.17012 -10.16918 -10.16665 -1.04213 -0.94108 -0.87310 -0.85550 -0.80360 -0.75491 -0.74844 -0.74338 -0.73470 -0.71824 -0.67941 -0.61925 -0.60701 -0.60142 -0.58711 -0.55002 -0.52797 -0.51661 -0.50147 -0.48465 -0.48278 -0.46770 -0.45386 -0.45311 -0.44816 -0.43057 -0.42519 -0.42014 -0.41915 -0.41557 -0.41279 -0.40108 -0.38622 -0.37538 -0.37265 -0.36279 -0.35511 -0.35036 -0.34285 -0.33568 -0.26829 -0.26365 -0.25838 -0.24938 -0.24637 -0.24193 -0.02654 -0.02440 -0.01072 -0.00768 -0.00436 0.00705 0.00925 0.01270 0.01878 0.02840 0.03010 0.03382 0.03769 0.04450 0.04770 0.05113 0.05448 0.05497 0.06319 0.06701 0.07326 0.07507 0.08324 0.08693 0.08990 0.09776 0.09937 0.10321 0.10783 0.11592 0.11817 0.12170 0.12560 0.12913 0.13019 0.13348 0.13453 0.13974 0.14590 0.15068 0.15462 0.15809 0.15946 0.16597 0.16661 0.17075 0.17209 0.17741 0.18039 0.18195 0.18823 0.19243 0.19703 0.19752 0.20004 0.20277 0.20452 0.20638 0.20934 0.21142 0.21267 0.21860 0.22130 0.22296 0.22794 0.23110 0.23343 0.23752 0.24014 0.24292 0.24522 0.24705 0.25163 0.25639 0.25950 0.26574 0.26980 0.27146 0.27349 0.28090 0.28312 0.28360 0.29126 0.29468 0.29788 0.30618 0.30914 0.31467 0.32101 0.32301 0.33038 0.33248 0.33880 0.34074 0.35021 0.35214 0.35831 0.36193 0.36912 0.37936 0.38383 0.38587 0.40337 0.40794 0.41450 0.42179 0.43234 0.43694 0.47115 0.47426 0.49225 0.49480 0.50517 0.51043 0.51747 0.52463 0.53425 0.53633 0.53984 0.54101 0.54799 0.55240 0.55886 0.56102 0.56977 0.57591 0.58123 0.59172 0.59827 0.60152 0.60628 0.61334 0.61960 0.62439 0.63430 0.64246 0.64496 0.65807 0.66398 0.66681 0.67395 0.68006 0.68501 0.68784 0.69647 0.70149 0.70642 0.70803 0.71478 0.71922 0.72542 0.72782 0.73396 0.74009 0.74259 0.74639 0.75028 0.75379 0.76303 0.77198 0.77390 0.78147 0.78511 0.79673 0.80611 0.82287 0.82383 0.83352 0.83803 0.84654 0.85294 0.85977 0.86153 0.86919 0.87314 0.89021 0.89318 0.90421 0.90687 0.91621 0.94623 0.94821 0.95804 0.96828 0.98932 0.99921 1.01689 1.02915 1.03956 1.04975 1.05967 1.06933 1.07612 1.08329 1.09316 1.10296 1.10854 1.12846 1.13335 1.14214 1.14676 1.17750 1.17863 1.20421 1.21612 1.23230 1.25093 1.27773 1.28188 1.30478 1.32417 1.32739 1.34201 1.34659 1.36797 1.39905 1.41593 1.43677 1.44150 1.45687 1.46955 1.47225 1.49210 1.50261 1.51209 1.51463 1.52016 1.53297 1.53508 1.54177 1.55149 1.55991 1.57014 1.57726 1.57857 1.58346 1.58426 1.58495 1.59454 1.60537 1.61441 1.63068 1.65120 1.65990 1.66852 1.67211 1.68184 1.68363 1.69116 1.70334 1.73540 1.73876 1.74419 1.75345 1.75640 1.77052 1.77847 1.78788 1.79284 1.80939 1.82094 1.82522 1.83486 1.83738 1.85440 1.86555 1.88171 1.89725 1.90556 1.92293 1.93062 1.93212 1.94920 1.95277 1.95885 1.96179 1.96732 1.97155 1.98816 1.99656 2.01493 2.01804 2.02239 2.02741 2.05507 2.06629 2.06757 2.07373 2.09334 2.10429 2.11372 2.13014 2.14000 2.16853 2.19228 2.20424 2.21797 2.24521 2.26136 2.26585 2.33019 2.33837 2.36231 2.38395 2.39074 2.39870 2.40882 2.41643 2.41995 2.42856 2.42967 2.43674 2.44356 2.44486 2.47183 2.48010 2.51212 2.51785 2.53707 2.56223 2.58123 2.62612 2.62878 2.63645 2.64204 2.65615 2.66487 2.66717 2.68506 2.69402 2.69540 2.70079 2.71737 2.72134 2.72842 2.73679 2.74148 2.75205 2.76017 2.76696 2.78695 2.79365 2.80500 2.81430 2.82246 2.82666 2.83139 2.85498 2.86750 2.86780 2.88104 2.88765 2.90115 2.91537 2.92101 2.93612 2.94381 2.94900 2.95269 2.96405 2.99174 3.00604 3.01934 3.03929 3.04639 3.10365 3.13172 3.17855 3.19376 3.22329 3.24053 3.25770 3.36331 3.38018 3.38450 3.39825 3.41218 3.41712 3.44773 3.50901 3.51690 3.52597 3.56367 3.56614 3.62602 3.64458 3.65511 3.70682 3.72872 3.73302 3.75908 3.78826 3.80551 3.85003 3.98418 3.99971 4.00708 4.02497 4.03523 4.04495 4.14738 4.15303 4.16982 4.18041 4.20375 4.33041 4.36880 4.85200 4.86270 4.86676 4.99239 5.15065 5.32438 5.83889 23.63264 23.64826 23.85102 23.90756 23.93921 23.95586 23.96957 23.97567 23.99061 24.01343 24.08750 24.09945 24.10418 24.11767 24.19432 24.20616 35.55728 50.06434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269540 0.025909 0.783594 1.024396 1.215591 -0.991438 -0.614185 -0.627141 -0.522351 -0.635370 -0.125579 -0.131620 -0.148879 -0.217201 -0.236954 -0.302837 -0.255356 -0.275335 0.131559 0.100034 0.137162 0.132217 0.112059 0.120774 0.126966 0.122371 0.126013 0.146710 0.142631 0.183270 0.159080 0.147036 0.168007 0.122423 0.125984 -0.00000 -2.5123 0.0267 2.6321 3.6387 -100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492 2.0928 -1.5792 -0.5136 -4.0138 0.9777 6.5492 13.4510 23.2089 3.2441 -45.3273 7.4142 -5.5448 -3.6242 -5.2701 10.1647 3.9259 -3128.5690 -2213.8837 -779.2057 -72.0517 13.0180 6.6876 -20.9262 8.1626 18.3491 -893.9972 -641.6739 -511.6309 41.7245 -0.2998 -1.2730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES08 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-750.1568615 RMSD=5.931e-09 PG=C01 [X(C16H17N1O1)] 0 0.0243230536 1.9072775415 1.3527481026 0 1.5808088875 2.2547336691 -0.2671014619 0 0.0267133865 0.3353085161 -0.4810330266 0 -1.4519076879 0.0800311065 -0.2287216149 0 0.8894625674 -0.8807864078 -0.147947937 0 0.5283319537 1.5775135893 0.2879042409 0 -2.3706829878 0.2786786312 -1.2615374959 0 1.4922745107 -1.0396758315 1.1034919388 0 -1.9196393219 -0.3577734285 1.01378539 0 1.0607536739 -1.8824965355 -1.1095470524 0 -3.7320482916 0.0465201503 -1.0634253771 0 2.2472675259 -2.1777630541 1.3857479476 0 -3.2768517223 -0.5883727557 1.2154841908 0 1.8159952613 -3.0185208149 -0.8299213949 0 2.0672984392 3.470141609 0.3779111418 0 2.2598011793 1.8633190335 -1.4987608913 0 -4.1885990441 -0.3885193727 0.1778469473 0 2.4124867061 -3.1700573647 0.4216792021 0 0.1303412861 0.524196606 -1.5515739351 0 -2.0219926867 0.619869165 -2.2316734131 0 1.3693403421 -0.2729633305 1.8599756048 0 -1.2192044601 -0.5083560772 1.824327692 0 0.5899530751 -1.7738057281 -2.0815739469 0 -4.4306662241 0.20505039 -1.8775360082 0 2.7075404624 -2.2866498208 2.3615692084 0 -3.6254392315 -0.9237281248 2.1860218309 0 1.937915164 -3.7847638865 -1.5874971164 0 3.092278434 3.3305082665 0.7382378215 0 2.0565475914 4.3025847319 -0.333204545 0 1.4230053526 3.7073018533 1.2205757394 0 1.7600213274 2.2636709485 -2.3891686317 0 3.2756773943 2.2614810824 -1.4742995014 0 2.3398222939 0.7804152625 -1.5859413767 0 -5.2454178716 -0.5711983928 0.3373696699 0 3.0010421294 -4.0533882569 0.6421818046 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H17NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0243,1.9073,1.3527;1.5808,2.2547,-.2671;.0267,.3353,-.481;-1.4519,.08,-.2287;.8895,-.8808,-.1479;.5283,1.5775,.2879;-2.3707,.2787,-1.2615;1.4923,-1.0397,1.1035;-1.9196,-.3578,1.0138;1.0608,-1.8825,-1.1095;-3.732,.0465,-1.0634;2.2473,-2.1778,1.3857;-3.2769,-.5884,1.2155;1.816,-3.0185,-.8299;2.0673,3.4701,.3779;2.2598,1.8633,-1.4988;-4.1886,-.3885,.1778;2.4125,-3.1701,.4217;.1303,.5242,-1.5516;-2.022,.6199,-2.2317;1.3693,-.273,1.86;-1.2192,-.5084,1.8243;.59,-1.7738,-2.0816;-4.4307,.2051,-1.8775;2.7075,-2.2866,2.3616;-3.6254,-.9237,2.186;1.9379,-3.7848,-1.5875;3.0923,3.3305,.7382;2.0565,4.3026,-.3332;1.423,3.7073,1.2206;1.76,2.2637,-2.3892;3.2757,2.2615,-1.4743;2.3398,.7804,-1.5859;-5.2454,-.5712,.3374;3.001,-4.0534,.6422; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 963 A 855 A 855 1231 963 64 64 1267.6444100357 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344213172 0.000000 2.273167 0.000000 2.415335 2.478946 0.000000 2.831807 3.732047 1.521561 0.000000 3.282355 3.213043 1.527799 2.532135 0.000000 1.223381 1.369075 1.544655 2.535883 2.522622 0.000000 3.901651 4.528574 2.521885 1.396538 3.634968 3.534407 0.000000 3.301749 3.569243 2.559135 3.420050 1.398117 2.905865 4.717400 0.000000 3.004054 4.551813 2.550124 1.397952 3.084513 3.203873 2.405329 3.480545 0.000000 4.636752 4.254039 2.526446 3.307693 1.399084 3.769352 4.058144 2.407093 3.964349 0.000000 4.838454 5.808338 3.814560 2.428352 4.801704 4.724497 1.395156 5.759245 2.786231 5.166641 0.000000 4.650820 4.777353 3.838132 4.624721 2.424460 4.273418 5.862397 1.394606 4.562218 2.778758 6.833601 0.000000 4.140636 5.820497 3.826866 2.421346 4.393476 4.475588 2.776429 4.791741 1.391360 5.088747 2.409091 5.750743 0.000000 5.677819 5.308417 3.817253 4.543309 2.427645 4.902157 5.346596 2.785446 4.943055 1.392527 6.342696 2.408747 6.002199 0.000000 2.750745 1.459428 3.837832 4.923989 4.538105 2.441016 5.706917 4.603865 5.563537 5.645919 6.887021 5.739943 6.762618 6.604904 0.000000 3.623589 1.459870 2.890894 4.309280 3.351513 2.504365 4.899872 3.973436 5.358532 3.952257 6.276347 4.964967 6.635695 4.947390 2.478071 0.000000 4.939614 6.361669 4.327460 2.806121 5.112258 5.111442 2.412841 5.792508 2.418247 5.607589 1.392284 6.788284 1.395677 6.632319 7.352928 7.033040 0.000000 5.687666 5.531226 4.335250 5.091134 2.807996 5.109537 6.132350 2.418715 5.198735 2.414467 7.092758 1.393332 6.297920 1.394729 6.649309 5.389460 7.167338 0.000000 3.218577 2.597785 1.092005 2.109676 2.126125 2.156746 2.529728 3.368966 3.400200 2.617867 3.922310 4.517723 4.528066 3.989118 4.019118 2.516076 4.741012 4.769636 0.000000 4.323529 4.417296 2.709781 2.151334 3.882068 3.710729 1.085891 5.121278 3.391056 4.126055 2.148912 6.256122 3.862307 5.471101 5.626392 4.518527 3.393644 6.408466 2.259254 0.000000 2.611475 3.310352 2.766399 3.527988 2.152089 2.569624 4.902645 1.084080 3.397148 3.391738 5.888337 2.150328 4.701271 3.869513 4.085890 4.078938 5.808063 3.398530 3.716080 5.388866 0.000000 2.757541 4.455201 2.752956 2.148339 2.911194 3.124953 3.386427 2.855525 1.081787 3.961577 3.867996 3.872428 2.147325 4.749569 5.359260 5.363883 3.397435 4.716064 3.779438 4.285850 2.599470 0.000000 5.066052 4.528050 2.706905 3.322494 2.150837 4.104822 3.694661 3.390837 4.229001 1.085497 4.798949 3.864220 5.218048 2.149216 5.977508 4.044347 5.464299 3.396678 2.402698 3.546050 4.289031 4.486701 0.000000 5.760143 6.552292 4.672839 3.406937 5.698621 5.582513 2.151373 6.746636 3.870629 5.924808 1.084424 7.805230 3.395229 7.107017 7.613896 6.903309 2.153026 7.969096 4.583764 2.469655 6.916471 4.952396 5.400382 0.000000 5.080000 5.366898 4.705517 5.441672 3.402872 4.897019 6.745085 2.148156 5.191135 3.863146 7.657844 1.084405 6.325394 3.393538 6.122537 5.685496 7.478521 2.151892 5.464019 7.205152 2.469273 4.343994 4.948607 8.667905 0.000000 4.693581 6.574607 4.694313 3.400406 5.082676 5.207003 3.860811 5.232237 2.145739 5.808650 3.392883 6.058195 1.084398 6.564547 7.415026 7.482066 2.153222 6.679480 5.492904 4.946692 5.047536 2.468466 6.058427 4.293604 6.480355 0.000000 6.686270 6.192455 4.674607 5.317312 3.406558 5.853040 5.931428 3.869822 5.778552 2.148597 6.863081 3.393868 6.728106 1.084396 7.517528 5.657944 7.223925 2.154036 4.672874 5.957904 4.953896 5.687073 2.470843 7.520743 4.293226 7.305880 0.000000 3.437377 2.110104 4.455955 5.670118 4.834535 3.138409 6.569377 4.668183 6.228858 5.892098 7.784729 5.610202 7.493411 6.663197 1.095407 2.801754 8.194900 6.543675 4.678856 6.505667 4.148713 5.874126 6.345628 8.556019 5.859667 8.082223 7.574213 0.000000 3.565090 2.103424 4.458852 5.490914 5.316366 3.185472 6.054254 5.560778 6.272430 6.312649 7.221852 6.707166 7.400341 7.341878 1.094880 2.711061 7.827483 7.519104 4.412586 5.813869 5.120345 6.207306 6.490779 7.826793 7.148679 8.120703 8.184897 1.779230 0.000000 2.283390 2.085195 4.026840 4.850019 4.817476 2.491248 5.684049 4.748927 5.266960 6.066840 6.722541 5.944803 6.367221 7.042419 1.086942 3.390471 7.025179 6.993953 4.414516 5.772199 4.031653 5.011742 6.452961 7.491965 6.235331 6.918477 8.017572 1.777947 1.780441 0.000000 4.140242 2.129640 3.219304 4.444356 3.958353 3.025655 4.719583 4.814817 5.656144 4.395124 6.069282 5.849251 6.818927 5.507807 3.034258 1.096762 7.000698 6.152396 2.526498 4.126805 4.964108 5.857770 4.214842 6.544028 6.646256 7.752101 6.103924 3.562825 2.910685 3.902295 0.000000 4.323073 2.080854 3.905443 5.353527 4.162580 3.334828 5.988168 4.552271 6.327905 4.712906 7.360916 5.379999 7.634936 5.515824 2.520263 1.091392 8.091200 5.817340 3.594060 5.597661 4.601621 6.225504 4.885226 7.986191 5.976802 8.436167 6.193505 2.464097 2.637135 3.575632 1.770368 0.000000 3.907333 2.118739 2.601810 4.087762 2.632672 2.725465 4.748246 3.356206 5.118307 2.992335 6.138342 4.194082 6.424064 3.908692 3.341499 1.089350 6.862772 4.431936 2.224553 4.412275 3.731727 5.094854 3.135560 6.801146 5.012479 7.260589 4.582837 3.531427 3.749036 4.157374 1.783645 1.755518 0.000000 5.911346 7.412736 5.411738 3.890409 6.161829 6.160811 3.397484 6.797272 3.400572 6.601581 2.152694 7.734370 2.155605 7.564094 8.355231 8.101022 1.084290 8.087316 5.802309 4.290582 6.794284 4.292480 6.430327 2.484389 8.383895 2.483168 8.101382 9.214184 8.804665 7.972044 8.034094 9.160529 7.941149 0.000000 6.700395 6.529645 5.419308 6.137784 3.892104 6.160103 7.158658 3.401713 6.165125 3.397947 8.065535 2.153842 7.193536 2.154617 7.585856 6.335653 8.083181 1.084109 5.831618 7.438364 4.293843 5.636950 4.292865 8.928245 2.482700 7.489224 2.484727 7.385085 8.465562 7.940595 7.115789 6.665770 5.363525 8.956710 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0177,1.8473,-1.4275;-1.5321,2.2699,.1809;.0192,.3588,.4747;1.4964,.0895,.2286;-.847,-.8692,.1994;-.483,1.5664,-.3472;2.4194,.3323,1.2482;-1.4548,-1.0826,-1.0414;1.9587,-.4043,-.9948;-1.0166,-1.8266,1.2055;3.7796,.0887,1.0556;-2.213,-2.2306,-1.2698;3.3147,-.6464,-1.1909;-1.775,-2.9724,.9796;-2.0187,3.4563,-.516;-2.2072,1.9353,1.4313;4.2307,-.4022,-.1666;-2.3764,-3.1785,-.2617;-.08,.5956,1.5361;2.075,.7172,2.2034;-1.3333,-.3507,-1.8319;1.2549,-.5895,-1.7952;-.5419,-1.6755,2.1699;4.4816,.2821,1.8593;-2.6771,-2.3821,-2.2381;3.659,-1.0255,-2.1468;-1.8955,-3.7038,1.7711;-3.0453,3.3027,-.866;-2.0038,4.3196,.1572;-1.3772,3.6542,-1.3708;-1.7033,2.374,2.3011;-3.2224,2.334,1.3928;-2.2889,.8575,1.5671;5.2866,-.594,-.3217;-2.9674,-4.0697,-.4404; 0.4859038 0.3672173 0.2602185 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 1.13D-06 NBF= 855 NBsUse= 851 1.00D-06 EigRej= 7.66D-07 NBFU= 851 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -750.161665024400 -750.208282645476 -0.046617621075 -750.208287578935 -0.000004933459 -750.208410023658 -0.000122444723 -750.208438874600 -0.000028850942 -750.208443541226 -0.000004666626 -750.208443648905 -0.000000107679 -750.208443674312 -0.000000025407 -750.208443676085 -0.000000001773 -750.208443676435 -0.000000000350 -750.208443676545 -0.000000000110 -750.208443677 11 7.465787038795e+02 -4.279028625172e+03 1.514631488898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413706222 LenY= 1412777890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11230.700S Mon Sep 9 14:29:31 2024 -19.08574 -14.34959 -10.27116 -10.21283 -10.19990 -10.19749 -10.19334 -10.18181 -10.18095 -10.18009 -10.17989 -10.17884 -10.17694 -10.17174 -10.17051 -10.16917 -10.16832 -10.16578 -1.03892 -0.93924 -0.87179 -0.85428 -0.80231 -0.75376 -0.74731 -0.74236 -0.73350 -0.71686 -0.67815 -0.61817 -0.60600 -0.60044 -0.58611 -0.54891 -0.52688 -0.51543 -0.50040 -0.48397 -0.48203 -0.46683 -0.45280 -0.45213 -0.44713 -0.42955 -0.42426 -0.41945 -0.41838 -0.41483 -0.41188 -0.40013 -0.38542 -0.37492 -0.37246 -0.36274 -0.35473 -0.34943 -0.34196 -0.33476 -0.26838 -0.26393 -0.25858 -0.24967 -0.24654 -0.24229 -0.02716 -0.02508 -0.01154 -0.00857 -0.00526 0.00585 0.00826 0.01178 0.01784 0.02764 0.02878 0.03236 0.03620 0.04313 0.04663 0.04996 0.05330 0.05425 0.06191 0.06513 0.07212 0.07390 0.08189 0.08507 0.08844 0.09560 0.09940 0.10164 0.10579 0.11443 0.11664 0.12036 0.12286 0.12838 0.12937 0.13154 0.13286 0.13671 0.14391 0.14787 0.15071 0.15359 0.15584 0.16122 0.16349 0.16768 0.16888 0.17277 0.17668 0.17802 0.18350 0.18757 0.18881 0.19133 0.19408 0.19599 0.19701 0.20153 0.20336 0.20450 0.20593 0.21129 0.21542 0.21891 0.22451 0.22530 0.22756 0.22940 0.23212 0.23638 0.23788 0.24413 0.24617 0.25127 0.25605 0.26072 0.26232 0.26409 0.26468 0.27303 0.27451 0.27823 0.28165 0.28546 0.28867 0.29539 0.30312 0.30647 0.31023 0.31318 0.31773 0.32124 0.32222 0.32628 0.33186 0.33645 0.34070 0.34672 0.34726 0.35322 0.35799 0.36445 0.36964 0.37009 0.37903 0.38321 0.38785 0.39483 0.39757 0.40263 0.40748 0.41017 0.41914 0.42287 0.43134 0.44213 0.44716 0.45033 0.45237 0.45346 0.45699 0.45904 0.46665 0.47331 0.47773 0.48030 0.48642 0.48829 0.49188 0.49576 0.49948 0.50648 0.51254 0.51784 0.51943 0.52136 0.53172 0.53610 0.54036 0.54360 0.54598 0.54904 0.55343 0.55670 0.56226 0.56758 0.57175 0.57370 0.57805 0.58003 0.58454 0.58798 0.59205 0.59283 0.59693 0.60471 0.60602 0.60891 0.61396 0.61463 0.61861 0.62268 0.62690 0.63162 0.63362 0.63819 0.64928 0.65296 0.65445 0.65884 0.66501 0.67034 0.67376 0.67474 0.67871 0.68820 0.69310 0.69777 0.70451 0.70521 0.71259 0.71264 0.72015 0.73155 0.73533 0.74027 0.75329 0.75826 0.75948 0.76328 0.76776 0.77420 0.78322 0.78464 0.78609 0.79290 0.80631 0.81172 0.81818 0.82156 0.82368 0.82823 0.83339 0.83623 0.84458 0.86083 0.87107 0.87624 0.87926 0.88577 0.89469 0.90800 0.90867 0.92405 0.93291 0.93747 0.94161 0.94583 0.95237 0.95570 0.97130 0.97679 0.97844 0.99213 0.99490 1.00199 1.00664 1.01360 1.02898 1.03839 1.04860 1.05536 1.05718 1.06636 1.07542 1.08124 1.08812 1.09298 1.10080 1.10419 1.10562 1.11592 1.11967 1.12509 1.13670 1.13961 1.14767 1.15368 1.15649 1.16196 1.16715 1.16745 1.17129 1.17575 1.17960 1.18316 1.18560 1.19318 1.20004 1.20461 1.20950 1.21528 1.21992 1.22210 1.22474 1.22777 1.23239 1.23715 1.24326 1.24705 1.24997 1.25610 1.26736 1.27076 1.27359 1.28227 1.28602 1.28804 1.29321 1.30369 1.30880 1.31092 1.31372 1.32029 1.32530 1.33338 1.33826 1.34341 1.34567 1.34771 1.36116 1.36281 1.36814 1.37210 1.37716 1.38459 1.39226 1.39372 1.39857 1.40157 1.41105 1.41757 1.42133 1.42495 1.42739 1.42947 1.43494 1.44231 1.44970 1.45743 1.46312 1.46724 1.48759 1.49285 1.49644 1.49676 1.50051 1.50852 1.51391 1.52152 1.52418 1.53520 1.55225 1.55456 1.55837 1.56932 1.59355 1.60125 1.60415 1.61802 1.62645 1.63616 1.64633 1.65260 1.66504 1.67770 1.68481 1.68614 1.69004 1.70006 1.71523 1.73379 1.73918 1.74093 1.75230 1.77179 1.78757 1.80161 1.81203 1.82601 1.83442 1.84166 1.86721 1.87043 1.87384 1.88726 1.89826 1.90575 1.91856 1.92864 1.93097 1.94950 1.95485 1.95758 1.96965 1.98243 1.99577 2.00202 2.00841 2.01626 2.02684 2.03122 2.03845 2.04825 2.05812 2.07289 2.07964 2.09827 2.10808 2.11528 2.12742 2.13895 2.14145 2.14517 2.15209 2.15567 2.18246 2.18550 2.18917 2.20764 2.22085 2.24035 2.25793 2.27394 2.30282 2.32725 2.34171 2.35819 2.37450 2.39191 2.41360 2.42555 2.43841 2.44372 2.46183 2.47042 2.47451 2.48349 2.50118 2.51238 2.52761 2.53705 2.55084 2.56182 2.56445 2.57850 2.60488 2.62741 2.65474 2.65831 2.67389 2.68055 2.72117 2.73009 2.74873 2.75593 2.76587 2.77941 2.78595 2.79190 2.79833 2.81097 2.81505 2.82014 2.82558 2.82870 2.83401 2.83655 2.84623 2.85221 2.85899 2.86185 2.87134 2.88515 2.88964 2.89253 2.90558 2.90733 2.91372 2.92103 2.92570 2.93328 2.94065 2.94773 2.94869 2.96052 2.96429 2.97803 2.98453 2.99297 3.00805 3.01425 3.02920 3.04357 3.05075 3.06560 3.07176 3.07379 3.09362 3.11630 3.12580 3.13825 3.14368 3.15592 3.17889 3.19401 3.20430 3.21330 3.21981 3.23108 3.23785 3.24512 3.24882 3.25318 3.26226 3.26586 3.27376 3.27936 3.28243 3.29070 3.30458 3.30618 3.31288 3.32332 3.32849 3.33322 3.34872 3.35098 3.36503 3.36985 3.37391 3.39716 3.40590 3.41014 3.41158 3.42081 3.42636 3.43216 3.44705 3.46554 3.46785 3.48667 3.49658 3.50745 3.51596 3.52121 3.53318 3.53853 3.55646 3.56772 3.58001 3.59101 3.59406 3.60523 3.61342 3.62699 3.64185 3.65062 3.65481 3.66393 3.67325 3.68809 3.69347 3.70048 3.70981 3.71969 3.73737 3.73940 3.75321 3.76735 3.77473 3.78747 3.78947 3.79716 3.80463 3.82030 3.82655 3.82736 3.85077 3.85696 3.89236 3.90087 3.92195 3.93399 3.97519 3.97941 4.03332 4.05437 4.06923 4.08064 4.08955 4.11589 4.13332 4.15693 4.16951 4.18033 4.18578 4.18882 4.20103 4.20969 4.21479 4.23378 4.23842 4.23974 4.24805 4.26162 4.27409 4.29705 4.30134 4.30436 4.31816 4.32775 4.33793 4.34338 4.35023 4.35787 4.36102 4.36577 4.37193 4.38130 4.39192 4.39443 4.40713 4.41922 4.42553 4.43342 4.44261 4.46035 4.46987 4.47531 4.48488 4.49648 4.50240 4.51446 4.52231 4.54034 4.54745 4.56150 4.57133 4.57857 4.58272 4.60244 4.60981 4.62086 4.63316 4.63946 4.65250 4.70883 4.71658 4.72994 4.74070 4.75001 4.76183 4.77097 4.80463 4.81425 4.83877 4.84922 4.85513 4.86145 4.86842 4.88772 4.91908 4.92778 4.94356 4.95944 5.00109 5.02967 5.05429 5.10259 5.15393 5.20391 5.22977 5.24244 5.31120 5.32127 5.36194 5.36558 5.38818 5.45813 5.52781 5.58468 5.64161 5.71456 5.71883 5.77193 5.78596 5.80884 5.84357 5.85136 5.88297 5.89942 5.90737 5.93253 5.94671 5.95397 5.96705 5.97985 5.99847 6.02422 6.03474 6.10781 6.24102 6.25349 6.34342 6.64230 6.65954 6.74248 6.91116 7.09542 7.09971 7.10341 7.10648 7.15495 7.15578 7.17737 7.19529 7.22314 7.23378 7.25751 7.28561 7.29211 7.29860 7.30710 7.31371 7.31615 7.33063 7.33385 7.35026 7.38991 7.40826 7.41648 7.43056 7.44259 7.44427 7.44848 7.45724 7.46504 7.47335 7.48083 7.48891 7.50343 7.52233 7.58031 7.58939 7.63923 7.64780 7.65576 7.66690 7.68663 7.70501 7.77507 7.79138 7.87225 7.88163 7.89294 7.90656 7.91174 7.91953 7.93828 7.94657 7.95831 7.96699 7.97425 7.98742 7.99846 7.99885 8.00531 8.03795 8.06322 8.08803 8.11060 8.15752 8.23481 8.27635 8.29332 8.31139 8.32080 8.39407 8.41244 8.44037 8.47354 8.50449 8.52235 8.56781 8.82261 8.91509 9.39011 9.40476 10.54538 10.63054 10.88726 11.24332 11.41700 14.47919 14.54822 14.71128 14.88685 15.14217 24.00688 24.02616 24.36449 24.39505 24.53998 24.95739 24.97120 24.98056 24.99476 25.15882 25.37141 25.38876 25.40801 25.42229 25.79809 25.81307 36.11906 50.51010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.757354 -0.608173 -0.055457 1.163999 1.451897 0.606717 -0.136916 -0.638692 -0.218020 -0.339628 -0.452302 -0.171303 -0.572389 -0.351023 -0.196727 -0.252684 -0.396016 -0.536565 0.153510 0.126584 0.158961 0.139157 0.137112 0.129357 0.133570 0.129155 0.131960 0.140397 0.137396 0.179787 0.143929 0.148413 0.209555 0.129114 0.132678 -0.00000 -2.4698 0.0441 2.5769 3.5697 -100.9549 -104.3559 -103.5465 -3.9278 0.9274 6.4108 1.9975 -1.4034 -0.5941 -3.9278 0.9274 6.4108 11.7461 23.5555 2.8133 -43.6317 7.7008 -5.5702 -3.6136 -4.8560 9.9688 3.6866 -3138.0918 -2216.3346 -781.0738 -69.7808 12.2811 5.2262 -19.4528 7.8508 17.2430 -895.7561 -644.0169 -512.4875 39.4882 -0.2584 -1.3603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES08 ALCAMI 2024-09-09T00:00:00.000 0 Single Point CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-750.2084437 RMSD=7.539e-09 Dipole=0.9754343,-0.0297602,-1.0099571 Quadrupole=1.4919168,-1.4786974,-0.0132194,2.9602898,0.5552124,-4.7103326 PG=C01 [X(C16H17N1O1)] 0 0.0243230536 1.9072775415 1.3527481026 0 1.5808088875 2.2547336691 -0.2671014619 0 0.0267133865 0.3353085161 -0.4810330266 0 -1.4519076879 0.0800311065 -0.2287216149 0 0.8894625674 -0.8807864078 -0.147947937 0 0.5283319537 1.5775135893 0.2879042409 0 -2.3706829878 0.2786786312 -1.2615374959 0 1.4922745107 -1.0396758315 1.1034919388 0 -1.9196393219 -0.3577734285 1.01378539 0 1.0607536739 -1.8824965355 -1.1095470524 0 -3.7320482916 0.0465201503 -1.0634253771 0 2.2472675259 -2.1777630541 1.3857479476 0 -3.2768517223 -0.5883727557 1.2154841908 0 1.8159952613 -3.0185208149 -0.8299213949 0 2.0672984392 3.470141609 0.3779111418 0 2.2598011793 1.8633190335 -1.4987608913 0 -4.1885990441 -0.3885193727 0.1778469473 0 2.4124867061 -3.1700573647 0.4216792021 0 0.1303412861 0.524196606 -1.5515739351 0 -2.0219926867 0.619869165 -2.2316734131 0 1.3693403421 -0.2729633305 1.8599756048 0 -1.2192044601 -0.5083560772 1.824327692 0 0.5899530751 -1.7738057281 -2.0815739469 0 -4.4306662241 0.20505039 -1.8775360082 0 2.7075404624 -2.2866498208 2.3615692084 0 -3.6254392315 -0.9237281248 2.1860218309 0 1.937915164 -3.7847638865 -1.5874971164 0 3.092278434 3.3305082665 0.7382378215 0 2.0565475914 4.3025847319 -0.333204545 0 1.4230053526 3.7073018533 1.2205757394 0 1.7600213274 2.2636709485 -2.3891686317 0 3.2756773943 2.2614810824 -1.4742995014 0 2.3398222939 0.7804152625 -1.5859413767 0 -5.2454178716 -0.5711983928 0.3373696699 0 3.0010421294 -4.0533882569 0.6421818046